suppmat913. 122KB Jun 05 2011 09:30:53 PM

(1)

Bond Lengths (in Å)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.633 1.664 -0.031

1 3 1.211 1.211 0.000

1 4 1.211 1.211 0.000

1 5 1.211 1.211 0.000

2 6 1.021 1.021 0.000

2 7 1.021 1.021 0.000

2 8 1.021 1.021 0.000

RMS

0.012

Bond Angles (in degrees)

Atom A Atom B Atom C MM3

Ab Initio

Difference

2 1 3 105.4 104.7

0.7

2 1 4 105.4 104.7 0.7

2 1 5 105.4 104.7 0.7

3 1 4 113.2 113.8 -0.6

3 1 5 113.2 113.8 -0.6

4 1 5 113.2 113.8 -0.6

1 2 6 111.4 111.2 0.2

1 2 7 111.4 111.2 0.2

1 2 8 111.4 111.2 0.2

6 2 7 107.4 107.7 -0.3

6 2 8 107.4 107.7 -0.3

7 2 8 107.4 107.7 -0.3

[image:1.612.56.340.80.465.2]

RMS

0.5

Table 7.

Structural Differences Between MM3 and

Ab Initio

Results for Molecule

1

B1 N2

H8 H4

H3 H5

(2)

Bond Lengths (in Å)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.637 1.647 -0.010

2 3 1.476 1.481 -0.005

1 4 1.212 1.214 -0.002

1 5 1.211 1.213 -0.002

1 6 1.211 1.213 -0.002

2 7 1.023 1.022 0.001

2 8 1.023 1.022 0.001

3 9 1.090 1.093

-0.003

3 10 1.089 1.090 -0.001

3 11 1.089 1.090 -0.001

RMS

0.004

Ab Initio

Difference

2 1 4 105.3 104.9 0.4

2 1 5 105.8 105.0 0.8

2 1 6 105.8 105.0 0.8

4 1 5 112.9 113.5 -0.6

4 1 6 112.9 113.5 -0.6

5 1 6 113.3 113.7 -0.4

1 2 3 112.6 114.3 -1.7

1 2 7 109.5 108.3 1.2

1 2 8 109.5 108.3 1.2

3 2 7 109.4 109.8 -0.4

3 2 8 109.4 109.8 -0.4

7 2 8 106.2 106.1 0.1

2 3 9 109.3 111.6

-2.3

2 3 10 109.3 107.9 1.4

2 3 11 109.3 107.9 1.4

9 3 10 109.6 110.3 -0.7

9 3 11 109.6 110.3 -0.7

10 3 11 109.8 108.8 1.0

2

B1 N2 C3

H4 H5H6

H7 H8

[image:2.612.52.340.361.577.2]

(3)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.642 1.642 0.000

2 3 1.480 1.481 -0.001

2 4 1.480 1.481 -0.001

1 5 1.211 1.214 -0.003

1 6 1.211 1.215 -0.004

1 7 1.211 1.214 -0.003

2 8 1.024 1.024 0.000

3 9 1.089 1.095

-0.006

3 10 1.089 1.090 -0.001

3 11 1.089 1.091 -0.002

4 12 1.089 1.095 -0.006

4 13 1.089 1.091 -0.002

4 14 1.089 1.090 -0.001

[image:3.612.52.340.82.401.2]

RMS

0.003

Table 9.

Ab Initio

3

continued

B1 N2

C4 C3

H8 H5

H6H7 H9

H11 H10

H13

H12

(4)

Ab Initio

Difference

2 1 5 105.8 105.3 0.5

2 1 6 106.1 105.1 1.0

2 1 7 105.8 105.3 0.5

5 1 6 112.9 113.5 -0.6

5 1 7 112.5 113.2 -0.7

6 1 7 112.9 113.5 -0.6

1 2 3 111.1 112.1 -1.0

1 2 4 111.1 112.1 -1.0

1 2 8 107.8 105.5 2.3

3 2 4 111.0 111.1 -0.1

3 2 8 107.8 107.9 -0.1

4 2 8 107.8 107.9 -0.1

2 3 9 109.6 110.9 -1.3

2 3 10 109.3 108.6 0.7

2 3 11 109.5 107.8 1.7

9 3 10 109.2 110.5

-1.3

9 3 11 109.7 110.0 -0.3

10 3 11 109.5 109.0 0.5

2 4 12 109.6 110.9 -1.3

2 4 13 109.5 107.8 1.7

2 4 14 109.3 108.6 0.7

12 4 13 109.7 110.0 -0.3

12 4 14 109.2 110.5 -1.3

13 4 14 109.5 109.0 0.5

(5)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.649 1.648 0.001

2 3 1.484 1.484 0.000

2 4 1.484 1.484 0.000

2 5 1.484 1.484 0.000

1 6 1.211 1.214 -0.003

1 7 1.211 1.214 -0.003

1 8 1.211 1.214 -0.003

3 9 1.089 1.096

-0.007

3 10 1.089 1.091 -0.002

3 11 1.089 1.091 -0.002

4 12 1.089 1.096 -0.007

4 13 1.089 1.091 -0.002

4 14 1.089 1.091 -0.002

5 15 1.089 1.096 -0.007

5 16 1.089 1.091 -0.002

5 17 1.089 1.091 -0.002

RMS

0.004

Table 10.

Ab Initio

4

continued

N2 C5

B1 C3

C4

H6 H17

H12

H13 H14

H8

H7 H16

H15

H11 H10

(6)

Ab Initio

Difference

2 1 6 106.3 105.4 0.9

2 1 7 106.3 105.4 0.9

2 1 8 106.3 105.4 0.9

6 1 7 112.5 113.2 -0.7

6 1 8 112.5 113.2 -0.7

7 1 8 112.5 113.2 -0.7

1 2 3 109.5 109.7 -0.2

1 2 4 109.5 109.7 -0.2

1 2 5 109.5 109.7 -0.2

3 2 4 109.4 109.2 0.2

3 2 5 109.4 109.2 0.2

4 2 5 109.4 109.2 0.2

2 3 9 109.9 110.2 -0.3

2 3 10 109.6 108.6 1.0

2 3 11 109.6 108.6 1.0

9 3 10 109.3 110.2 -0.9

9 3 11 109.3 110.2 -0.9

10 3 11 109.1 109.1 0.0

2 4 12 109.9 110.2 -0.3

2 4 13 109.6 108.5

1.1

2 4 14 109.6 108.6 1.0

12 4 13 109.3 110.2 -0.9

12 4 14 109.3 110.2 -0.9

13 4 14 109.1 109.1 0.0

2 5 15 109.9 110.2 -0.3

2 5 16 109.6 108.6 1.0

2 5 17 109.6 108.6 1.0

15 5 16 109.3 110.2 -0.9

15 5 17 109.3 110.2 -0.9

[image:6.612.53.340.122.464.2]

(7)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.625 1.633 -0.008

1 3 1.614 1.610 0.004

3 4 1.214 1.242 -0.028

3 5 1.356 1.361 -0.005

1 6 1.211 1.208 0.003

1 7 1.211 1.206 0.005

2 8 1.021 1.021 0.000

2 9 1.021 1.022 -0.001

2 10 1.030 1.027 0.003

5 11 0.954 0.983

-0.029

RMS

0.013

Ab Initio

Difference

2 1 3 102.4 101.9 0.5

2 1 6 108.0 107.1 0.9

2 1 7 108.0 108.5 -0.5

3 1 6 111.7 111.0 0.7

3 1 7 111.7 113.7 -2.0

6 1 7 114.2 113.9 0.3

1 2 8 112.8 112.8 0.0

1 2 9 112.8 111.8 1.0

1 2 10 107.5 107.8 -0.3

8 2 9 108.2 108.0 0.2

8 2 10 107.7 109.7 -2.0

9 2 10 107.7 106.5 1.2

1 3 4 126.9 124.4

2.5

1 3 5 114.0 115.9 -1.9

4 3 5 119.1 119.7 -0.6

3 5 11 107.5 106.3 1.2

RMS

1.2

Table 11.

Ab Initio

5

B1 N2

H8 H10

H9

H6 H7

C3 O4

(8)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.633 1.623 0.010

1 3 1.611 1.611 0.000

3 4 1.356 1.362 -0.006

3 5 1.212 1.242

-0.030

2 6 1.478 1.485 -0.007

1 7 1.210 1.207 0.003

1 8 1.212 1.210 0.002

2 9 1.026 1.028 -0.002

2 10 1.022 1.022 0.000

4 11 0.954 0.983 -0.029

6 12 1.090 1.093 -0.003

6 13 1.089 1.090 -0.001

6 14 1.088 1.089 -0.001

RMS

0.012

6

continued

B1 N2

H10 H9

C6

H8 H7

C3 O5

O4 H11

H12 H14

[image:8.612.52.341.83.378.2]

(9)

Ab Initio

Difference

2 1 3 104.2 102.5 1.7

2 1 7 108.4 108.4 0.0

2 1 8 106.7 107.3 -0.6

3 1 7 112.6 113.9 -1.3

3 1 8 110.7 110.5 0.2

7 1 8 113.5 113.4 0.1

1 2 6 113.5 114.8 -1.3

1 2 9 106.4 105.5 0.9

1 2 10 111.2 109.9 1.3

6 2 9 107.3 108.5 -1.2

6 2 10 110.6 110.0 0.6

9 2 10 107.4 107.8 -0.4

1 3 4 114.1 116.0 -1.9

1 3 5 126.6 124.3

2.3

4 3 5 119.2 119.7 -0.5

3 4 11 107.6 106.3 1.3

2 6 12 109.2 110.9 -1.7

2 6 13 109.1 108.4 0.7

2 6 14 110.1 107.8

2.3

12 6 13 109.4 110.4 -1.0

12 6 14 109.5 109.8 -0.3

13 6 14 109.6 109.6 0.0

RMS

1.2

(10)

Bond Lengths (in Å)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.643 1.621 0.022

1 3 1.611 1.611 0.000

3 4 1.355 1.362 -0.007

3 5 1.212 1.242

-0.030

2 6 1.480 1.481 -0.001

2 7 1.483 1.485 -0.002

1 8 1.210 1.208 0.002

4 9 0.954 0.984

-0.030

6 10 1.089 1.094 -0.005

6 11 1.089 1.092 -0.003

6 12 1.089 1.090 -0.001

7 13 1.087 1.094 -0.007

7 14 1.089 1.090 -0.001

7 15 1.089 1.091 -0.002

1 16 1.211 1.211 0.000

2 17 1.026 1.029 -0.003

RMS

0.012

7

B1 N2 H17

H8 H16

C3 O5

O4 H9

C6

C7 H13 H14

H15 H10

[image:10.612.53.335.79.437.2]

(11)

Ab Initio

Difference

2 1 3 105.5 103.2 2.3

2 1 8 108.0 108.2 -0.2

2 1 16 107.1 107.5 -0.4

3 1 8 112.0 114.5

-2.5

3 1 16 110.5 109.7 0.8

8 1 16 113.3 113.1 0.2

1 2 6 110.9 112.6 -1.7

1 2 7 112.0 112.3 -0.3

1 2 17 106.7 104.0 2.7

6 2 7 109.8 111.2 -1.4

6 2 17 110.3 109.6 0.7

7 2 17 107.1 106.6 0.5

1 3 4 114.2 115.9 -1.7

1 3 5 126.4 124.4 2.0

4 3 5 119.2 119.6 -0.4

3 4 9 107.7 106.2 1.5

2 6 10 109.6 110.4 -0.8

2 6 11 109.6 108.3 1.3

2 6 12 109.2 108.8 0.4

10 6 11 109.8 109.9 -0.1

10 6 12 109.1 110.4 -1.3

11 6 12 109.5 109.1 0.4

2 7 13 110.3 110.3 0.0

2 7 14 109.5 108.6 0.9

2 7 15 109.5 108.2 1.3

13 7 14 109.2 109.8 -0.6

13 7 15 108.8 110.1 -1.3

14 7 15 109.5 109.8 -0.3

RMS

1.2

(12)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.659 1.630 0.0

1 3 1.611 1.613 0.0

3 4 1.356 1.370 0.0

3 5 1.210 1.239

0.0

2 6 1.486 1.488 0.0

2 7 1.485 1.490 0.0

2 8 1.485 1.490 0.0

1 9 1.212 1.211 0.0

1 10 1.212 1.211 0.0

4 11 0.954 0.983

0.0

6 12 1.089 1.095 0.0

6 13 1.089 1.091 0.0

6 14 1.089 1.091 0.0

7 15 1.089 1.095 0.0

7 16 1.087 1.089 0.0

7 17 1.089 1.091 0.0

8 18 1.089 1.089 0.0

8 19 1.087 1.096 0.0

8 20 1.089 1.091 0.0

RMS

0.0

8

B1 N2

H10 H9

C3 O5

O4 H11

C8

C6 H12

H13 H14

H15 H19 H16 H18

H17

[image:12.612.52.329.94.441.2]

(13)

Ab Initio

Difference

2 1 3 113.6 110.5

3.1

2 1 9 106.0 106.2 -0.2

2 1 10 106.0 106.2 -0.2

3 1 9 109.8 110.6 -0.8

3 1 10 109.8 110.6 -0.8

9 1 10 111.5 112.4 -0.9

1 2 6 108.1 107.5 0.6

1 2 7 110.9 111.3 -0.4

1 2 8 110.9 111.3 -0.4

6 2 7 108.4 108.6 -0.2

6 2 8 108.4 108.6 -0.2

7 2 8 110.0 109.4 0.6

1 3 4 113.5 111.8 1.7

1 3 5 127.7 129.2 -1.5

4 3 5 118.7 119.0 -0.3

3 4 11 107.7 105.8 1.9

2 6 12 110.1 109.6 0.5

2 6 13 109.6 108.8 0.8

2 6 14 109.6 108.8 0.8

12 6 13 109.2 110.2 -1.0

12 6 14 109.2 110.2 -1.0

13 6 14 109.0 109.3 -0.3

2 7 15 109.8 109.5 0.3

2 7 16 110.2 108.6 1.6

2 7 17 109.6 108.3 1.3

15 7 16 108.8 110.4 -1.6

15 7 17 109.3 110.0 -0.7

16 7 17 109.1 110.0 -0.9

2 8 18 109.6 108.6 1.0

2 8 19 110.2 109.5 0.7

2 8 20 109.8 108.3 1.5

18 8 19 109.1 110.4 -1.3

18 8 20 109.3 110.0 -0.7

19 8 20 108.8 110.0 -1.2

RMS

1.1

(14)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.627 1.645 -0.018

1 3 1.580 1.581 -0.001

3 4 1.157 1.185

-0.028

1 5 1.211 1.205 0.006

1 6 1.211 1.205 0.006

2 7 1.021 1.022 -0.001

2 8 1.022 1.023 -0.001

2 9 1.022 1.023 -0.001

RMS

0.012

Ab Initio

Difference

2 1 3 102.8 103.8

-1.0

2 1 5 106.4 106.1 0.3

2 1 6 106.4 106.1 0.3

3 1 5 113.0 112.8 0.2

3 1 6 113.0 112.8 0.2

5 1 6 114.2 114.2 0.0

1 2 7 111.2 110.7 0.5

1 2 8 112.3 111.5 0.8

1 2 9 112.3 111.5 0.8

7 2 8 106.8 107.8 -1.0

7 2 9 106.8 107.8 -1.0

8 2 9 107.1 107.4 -0.3

1 3 4 176.1 175.9 0.2

9

B1 N2

H7 H5

H6 C3 N4

[image:14.612.54.338.81.489.2]

(15)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.637 1.633 0.004

1 3 1.582 1.582 0.000

3 4 1.157 1.186

-0.029

1 5 1.211 1.208 0.003

1 6 1.212 1.207 0.005

2 7 1.022 1.024 -0.002

2 8 1.023 1.024 -0.001

2 9 1.477 1.488 -0.011

9 10 1.090 1.092 -0.002

9 11 1.089 1.090 -0.001

9 12 1.089 1.090 -0.001

RMS

0.009

Bond Angles (in degrees)

Ab Initio

Difference

2 1 3 104.4 104.7 -0.3

2 1 5 106.9 106.3 0.6

2 1 6 105.7 106.2 -0.5

3 1 5 113.2 112.6 0.6

3 1 6 112.2 112.6 -0.4

5 1 6 113.5 113.6 -0.1

1 2 7 109.1 107.2 1.9

1 2 8 110.7 108.9 1.8

1 2 9 113.1 115.1

-2.0

7 2 8 105.7 106.0 -0.3

7 2 9 108.5 109.7 -1.2

8 2 9 109.5 109.5 0.0

1 3 4 175.9 175.7 0.2

2 9 10 109.2 110.8 -1.6

2 9 11 109.6 108.2 1.4

2 9 12 109.4 107.9 1.5

10 9 11 109.4 110.3 -0.9

10 9 12 109.5 110.3 -0.8

11 9 12 109.8 109.3 0.5

[image:15.612.55.340.363.587.2]

RMS

1.1

Table 16.

Ab Initio

10

B1 N2

H7 H5

H6 C3 N4

C9 H8

H10

(16)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.647 1.631 0.016

1 3 1.584 1.582 0.002

3 4 1.157 1.186

-0.029

1 5 1.211 1.208 0.003

1 6 1.211 1.209 0.002

2 7 1.025 1.026 -0.001

2 8 1.480 1.485 -0.005

2 9 1.481 1.487 -0.006

9 10 1.089 1.093 -0.004

9 11 1.089 1.091 -0.002

9 12 1.089 1.090 -0.001

8 13 1.089 1.093 -0.004

8 14 1.089 1.090 -0.001

8 15 1.089 1.091 -0.002

RMS

0.009

11

continued

B1 N2

C8 H5

H6 C3 N4

H13

H14 H15

H7 C9 H10 H12

[image:16.612.52.335.82.394.2]

(17)

Ab Initio

Difference

2 1 3 105.1 105.3 -0.2

2 1 5 106.2 106.3 -0.1

2 1 6 106.8 106.1 0.7

3 1 5 111.7 112.1 -0.4

3 1 6 112.9 112.7 0.2

5 1 6 113.4 113.5 -0.1

1 2 7 109.0 106.6

2.4

1 2 8 110.4 110.6 -0.2

1 2 9 111.6 112.9 -1.3

7 2 8 107.4 107.8 -0.4

7 2 9 107.9 107.7 0.2

8 2 9 110.3 111.0 -0.7

1 3 4 176.1 175.9 0.2

2 8 13 109.7 110.4 -0.7

2 8 14 109.3 108.7 0.6

2 8 15 109.5 107.9 1.6

13 8 14 109.1 110.5 -1.4

13 8 15 109.7 110.0 -0.3

14 8 15 109.5 109.2 0.3

2 9 10 109.6 110.2 -0.6

2 9 11 109.6 107.8 1.8

2 9 12 109.6 109.0 0.6

10 9 11 109.6 110.1 -0.5

10 9 12 109.0 110.4 -1.4

11 9 12 109.5 109.4 0.1

RMS

0.9

[image:17.612.54.340.98.396.2]

(18)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.660 1.639 0.021

1 3 1.586 1.581 0.005

3 4 1.157 1.186

-0.029

1 5 1.211 1.209 0.002

1 6 1.211 1.209 0.002

2 7 1.485 1.489 -0.004

2 8 1.485 1.489 -0.004

2 9 1.485 1.487 -0.002

9 10 1.089 1.095 -0.006

9 11 1.088 1.091 -0.003

9 12 1.089 1.091 -0.002

8 13 1.089 1.095 -0.006

8 14 1.089 1.091 -0.002

8 15 1.088 1.091 -0.003

7 16 1.089 1.095 -0.006

7 17 1.089 1.091 -0.002

7 18 1.089 1.091 -0.002

RMS

0.009

12

B1 N2

C9 H5

H6 C3 N4

H10

H11 H12

C8

C7 H16

H18

H17

H13 H14

(19)

Ab Initio

Difference

2 1 3 107.4 106.4 1.0

2 1 5 106.2 106.2 0.0

2 1 6 106.2 106.2 0.0

3 1 5 111.9 112.1 -0.2

3 1 6 111.9 112.1 -0.2

5 1 6 112.7 113.2 -0.5

1 2 7 108.6 110.8 -2.2

1 2 8 110.3 110.8 -0.5

1 2 9 110.3 107.9

2.4

7 2 8 108.9 109.2 -0.3

7 2 9 108.9 109.0 -0.1

8 2 9 109.9 109.0 0.9

1 3 4 175.9 176.2 -0.3

2 7 16 110.0 109.7 0.3

2 7 17 109.6 108.5 1.1

2 7 18 109.6 109.0 0.6

16 7 17 109.3 110.2 -0.9

16 7 18 109.3 110.1 -0.8

17 7 18 109.1 109.4 -0.3

2 8 13 109.8 109.7 0.1

2 8 14 109.6 109.0 0.6

2 8 15 109.9 108.5 1.4

13 8 14 109.3 110.1 -0.8

13 8 15 109.0 110.2 -1.2

14 8 15 109.2 109.4 -0.2

2 9 10 109.8 109.8 0.0

2 9 11 109.9 108.7 1.2

2 9 12 109.6 108.7 0.9

10 9 11 109.0 110.2 -1.2

10 9 12 109.3 110.2 -0.9

11 9 12 109.2 109.4 -0.2

RMS

0.9

[image:19.612.53.339.98.457.2]

(20)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.638 1.647 -0.009

2 3 1.479 1.484 -0.005

3 4 1.524 1.521 0.003

1 5 1.211 1.213 -0.002

1 6 1.211 1.213 -0.002

1 7 1.212 1.214 -0.002

2 8 1.022 1.024 -0.002

2 9 1.022 1.024 -0.002

3 10 1.090 1.093 -0.003

3 11 1.090 1.092 -0.002

4 12 1.089 1.095 -0.006

4 13 1.089 1.095

-0.006

4 14 1.090 1.094 -0.004

RMS

0.004

13

continued

B1 N2 C3

H7 H6H5

H8 H9

C4 H10H11

[image:20.612.53.337.79.403.2]

(21)

Ab Initio

Difference

2 1 5 105.8 105.2 0.6

2 1 6 105.8 105.1 0.7

2 1 7 105.3 104.9 0.4

5 1 6 113.3 113.7 -0.4

5 1 7 112.9 113.4 -0.5

6 1 7 112.9 113.4 -0.5

1 2 3 112.9 115.0

-2.1

1 2 8 109.6 108.3 1.3

1 2 9 109.6 108.4 1.2

3 2 8 109.4 109.4 0.0

3 2 9 109.4 109.4 0.0

8 2 9 105.7 106.0 -0.3

2 3 4 112.8 112.8 0.0

2 3 10 107.8 106.2 1.6

2 3 11 107.8 106.3 1.5

4 3 10 110.3 111.8 -1.5

4 3 11 110.3 111.9 -1.6

10 3 11 107.5 107.5 0.0

3 4 12 111.7 111.3 0.4

3 4 13 111.7 111.2 0.5

3 4 14 111.2 110.2 1.0

12 4 13 107.5 108.4 -0.9

12 4 14 107.2 107.8 -0.6

13 4 14 107.2 107.8 -0.6

RMS

1.0

[image:21.612.52.340.103.389.2]

(22)

Atom A Atom B MM3

Ab Initio

Difference

1 2 1.638 1.647 -0.009

2 3 1.479 1.483 -0.004

3 4 1.527 1.522 0.005

4 5 1.525 1.528 -0.003

1 6 1.212 1.214 -0.002

1 7 1.211 1.213 -0.002

1 8 1.211 1.213 -0.002

2 9 1.022 1.024 -0.002

2 10 1.022 1.024 -0.002

3 11 1.090 1.094 -0.004

3 12 1.090 1.094 -0.004

4 13 1.091 1.098 -0.007

4 14 1.091 1.098

-0.007

5 15 1.090 1.094 -0.004

5 16 1.089 1.095 -0.006

5 17 1.089 1.095 -0.006

RMS

0.005

14

B1 N2 C3

H6 H8H7

H9 H10

C4 H11H12

H14 H13

C5 H15

[image:22.612.51.339.86.419.2]

(23)

Ab Initio

Difference

2 1 6 105.3 104.9 0.4

2 1 7 105.8 105.2 0.6

2 1 8 105.8 105.1 0.7

6 1 7 112.9 113.4 -0.5

6 1 8 112.9 113.4 -0.5

7 1 8 113.3 113.7 -0.4

1 2 3 112.9 115.1

-2.2

1 2 9 109.6 108.3 1.3

1 2 10 109.6 108.3 1.3

3 2 9 109.4 109.4 0.0

3 2 10 109.4 109.4 0.0

9 2 10 105.7 106.0 -0.3

2 3 4 112.9 113.2 -0.3

2 3 11 107.7 106.4 1.3

2 3 12 107.7 106.5 1.2

4 3 11 110.4 111.5 -1.1

4 3 12 110.4 111.5 -1.1

11 3 12 107.5 107.4 0.1

3 4 5 112.2 111.7 0.5

3 4 13 109.7 109.4 0.3

3 4 14 109.7 109.4 0.3

5 4 13 109.2 109.7 -0.5

5 4 14 109.2 109.7 -0.5

13 4 14 106.8 106.9 -0.1

4 5 15 111.4 111.0 0.4

4 5 16 111.5 110.9 0.6

4 5 17 111.5 110.9 0.6

15 5 16 107.3 107.9 -0.6

15 5 17 107.3 107.9 -0.6

16 5 17 107.5 108.0 -0.5

RMS

0.8

[image:23.612.53.339.98.444.2]

(24)

Normal Mode MM3

Ab Initio

Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4

N-H str (as) 3421.2 3442.7 -21.5 3386 3421 3312 3315 N-H str (as) 3421.2 3425.0 -3.8

N-H str (s) 3320.7 3303.7 17.0 3337 3401 3245 3245 B-H str (as) 2463.1 2460.0 3.1 2427 2566 2316 2315 B-H str (as) 2463.1 2448.3 14.8 2415 2555

B-H str (s) 2348.9 2390.3 -41.4 2340 2492 2277 2270 H-N-H bend 1634.2 1639.1 -4.9 1608 1660 1597 1597 H-N-H bend 1634.2 1638.7 -4.5

H-N-B bend 1439.6 1335.7 103.9 1343 1311 1374 1374 H-B-H bend 1153.8 1161.8 -8.0 1186 1180 1165 1258

H-B-H bend 1153.8 1161.2 -7.4 1155

H-B-H bend 993.4 1160.0

-166.6

H-B-N bend 928.5 1037.5 -109.0 1052 1070 H-B-N bend 928.5 1036.9 -108.4

B-N str 790.2 638.5 151.7 968 994 776 776

H-B-N bend + H-N-B bend 711.4 630.7 80.7 603 618 715 719 H-B-N bend + H-N-B bend 711.4 627.0 84.4

H-B-N-H tor 282.5 280.0 2.5

RMS

75.2

83 111 75 94

All values are in units of cm-1 Expt. 1 from ref. 32

Expt. 2 from ref. 33 Expt. 3 from ref. 34 Expt. 4 from ref 35.

[image:24.612.55.406.115.335.2]

(25)

Normal Mode MM3

Ab Initio

Difference Expt. 1 Expt. 2

N-H str (as) 3400.2 3389.2 11.0 3374 3267 N-H str (s) 3342.6 3310.0 32.6 3323 3175 C-H str (as) 2978.2 3095.2 -117.0 3034

C-H str (as) 2974.8 3064.9 -90.1

C-H str (s) 2870.5 2967.9 -97.4 3010 B-H str (as) 2465.4 2442.8 22.6 2415 B-H str (as) 2462.9 2431.3 31.6 2405

B-H str (s) 2350.5 2376.7 -26.2 2387 2367

H-N-H bend 1621.4 1625.2 -3.8 1612

H-C-H bend 1488.4 1474.0 14.4 1470

H-C-H bend 1427.0 1468.9 -41.9 1461 H-C-N bend 1421.5 1423.0 -1.5

NH₂ twist 1336.4 1313.2 23.2

NH₂ wag 1211.7 1267.5 -55.8 1263

BH₃ umbrella 1159.3 1165.0 -5.7 1176 1167 H-B-H bend 1155.1 1160.1 -5.0 1120 1116 BH₃ rock 1103.1 1158.2 -55.1

C-N str + HCN bend 1088.8 1113.5 -24.7 NH₂ twist + CH₃ twist + BH₃ twist1072.1 1086.7 -14.6

C-N str 966.8 1012.4 -45.6 1021 1029

NH₂ twist + CH₃ twist + BH₃ twist822.1 916.2 -94.1 880 824 H-B-N bend 786.0 867.1 -81.1

B-N str 717.8 648.6 69.2 667 726

H-B-N bend + H-N-B bend 704.1 640.6 63.5 647 636 B-N-C bend 375.1 313.5 61.6

H-C-N-B tor 244.6 245.7 -1.1 H-B-N-C tor 191.9 164.7 27.2

RMS

52.7

57 75

[image:25.612.56.384.98.464.2]

Expt. 2 from ref. 37

(26)

Normal Mode MM3

Ab Initio

Difference Expt. 1 Expt. 2 Expt. 3 N-H str 3349.7 3333.4 16.3 3324 3219 3236 C-H str (as) 2980.2 3082.4 -102.2 3002 3009 C-H str (as) 2978.9 3081.2 -102.3 2953 2953 C-H str (as) 2977.8 3046.5 -68.7

C-H str (as) 2975.7 3045.8 -70.1

C-H str (s) 2872.7 2955.8 -83.1 2811 2852 C-H str (s) 2872.4 2953.0 -80.6

B-H str (as) 2466.4 2434.3 32.1 2407 B-H str (as) 2464.6 2424.4 40.2 2401

B-H str (s) 2352.6 2370.9 -18.3 2384 2260 2261 H-C-H bend 1526.9 1476.4 50.5 1472

H-C-H bend 1470.3 1469.8 0.5 1461 1460 H-C-H bend 1448.8 1460.6 -11.8 1448

H-C-H bend 1430.2 1457.6 -27.4 1432 1430 CH₃ umbrella 1419.6 1431.3 -11.7 1410 1410 CH₃ umbrella 1418.6 1406.6 12.0

H-N-C bend 1338.7 1400.1 -61.4 1232 1234 H-N-B bend 1325.9 1268.4 57.5

C-N-C bend 1176.8 1222.4 -45.6 1173 1167 1172 BH₃ rock + NH(CH₃)₂ rock 1159.8 1169.4 -9.6 1151 1155 H-B-H bend 1158.9 1164.6 -5.7 1123 1113 1116 BH₃ umbrella 1156.6 1157.7 -1.1

BH₃ rock + NH(CH₃)₂ rock 1129.2 1145.2 -16.0 NH wag + BH₃ wag 1053.6 1110.3 -56.7

CH₃ wag 1030.3 1036.8 -6.5 1023 1027 1030

CH₃ wag 1000.8 1012.0 -11.2 973 912

N-C str 933.0 917.4 15.6 926 934 934

BH₃ twist 777.0 888.4 -111.4 872 893 891 BH₃ wag 724.5 859.4 -134.9

B-N str 721.3 643.2 78.1 659 696 708

C-N-C bend 431.1 419.0 12.1 434

N(BH₃)(CH₃)₂ umbrella 393.4 359.6 33.8 383 388 N(BH₃)(CH₃)₂ rock 370.3 328.2 42.1 361 H-C-N-B tor 248.1 258.5 -10.4

H-C-N-B tor 233.2 256.0 -22.8 H-B-N-C tor 194.7 177.4 17.3

RMS

54.0

45 78 57

Expt. 2 from ref. 37

[image:26.612.55.375.114.626.2]

(27)

Normal Mode MM3

Ab Initio

Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4 C-H str (as) 2981.6 3080.8 -99.2 3034 3040 3040 3018 C-H str (as) 2981.6 3077.6 -96.0 3002 2997 2997 3002

C-H str (as) 2981.1 3067.6 -86.5 3002

C-H str (as) 2978.7 3044.1 -65.4 C-H str (as) 2978.7 3041.1 -62.4 C-H str (as) 2978.0 3038.0 -60.0

C-H str (s) 2874.9 2948.3 -73.4 2944 2975 2970 2954 C-H str (s) 2874.8 2943.2 -68.4 2855 2850 2880 2922 C-H str (s) 2874.8 2940.9 -66.1 2850 B-H str (as) 2466.8 2427.6 39.2 2367 2372 2372 2360 B-H str (as) 2466.8 2417.1 49.7

B-H str (s) 2354.7 2365.2 -10.5 2270 2270 2266 2264 H-C-H bend 1505.4 1479.9 25.5 1485 1480 1445 1473 CH₃ rock 1505.4 1466.0 39.4 1463 1450 1402 1473 CH₃ rock 1475.6 1465.3 10.3

H-C-H bend 1436.8 1452.3 -15.5 1403 1402 1467 H-C-H bend 1436.8 1450.6 -13.8

CH₃ umbrella 1430.2 1441.4 -11.2 1400

CH₃ rock 1430.2 1439.2 -9.0 1259

CH₃ umbrella 1430.2 1402.6 27.6 1400 CH₃ umbrella 1427.4 1400.7 26.7 1367

N-C str 1270.7 1256.4 14.3 1115

N-C str 1270.7 1255.7 15.0

N-(CH₃)₃ umbrella 1262.9 1238.2 24.7 1262 1255 1294 H-B-H bend 1173.0 1164.5 8.5 1172 1169 1169 1164 H-B-H bend 1173.0 1163.4 9.6

H-B-H bend 1062.6 1160.6 -98.0 908 913 1115 1127 CH₃ wag 1062.6 1108.7 -46.1

CH₃ wag 1049.4 1107.4 -58.0 1002 1112 CH₃ twist 1012.8 1040.6 -27.8

N-C str

1012.8 1001.2 11.6 1005 667 1002

N-C str

995.0 997.8 -2.8

BH

3

wag

898.1 900.2 -2.1 843 850 913 910

H-B-N bend

728.7 895.3 -166.6

H-B-N bend

728.7 839.6 -110.9

B-N str

742.4 632.8 109.6 648 667 1250 680

C-N-C bend 442.6 431.1 11.5 C-N-C bend 433.7 428.1 5.6

C-N-C bend 433.7 422.3 11.4 426 440 440 448

C-N-B bend 354.6 329.6 25.0 343 351

C-N-B bend 354.6 328.2 26.4

H-C-N-B tor 271.7 294.7 -23.0 279

H-C-N-B tor 271.7 285.6 -13.9 H-C-N-B tor 249.0 262.4 -13.4 H-B-N-C tor 200.7 144.5 56.2

RMS

53.6

75 75 144 61 [image:27.612.56.373.120.694.2]

All values are in units of cm-1

(28)

(29)

Normal Mode MM3

Ab Initio

Difference

O-H str

3589.7

3449.4

140.3

N-H str (as)

3425.2

3445.3

-20.1

N-H str (as) 3372.5 3389.8 -17.3 N-H str (s) 3230.3 3281.5 -51.2 B-H str (as) 2467.0 2486.8 -19.8 B-H str (s) 2403.4 2440.3 -36.9

H-N-H bend 1737.4 1642.2 95.2

C=O str + H-N-H bend 1621.1 1624.9 -3.8 C=O str + H-N-H bend 1618.7 1599.3 19.4 NH₃ umbrella 1463.7 1360.3 103.4

C-O str 1411.0 1291.5 119.5

H-B-H bend 1213.9 1163.5 50.4

BH₂ wag + C-O-H bend 1111.6 1154.7 -43.1 C-O str + BH₂ wag 1080.8 1074.9 5.9 BH₂ twist + NH₃ twist 970.3 1040.6 -70.3

BH₂ rock 956.0 905.5 50.5

H-N-B bend 905.0 857.5 47.5

B-C str 828.3 759.8 68.5

B-N str 763.6 695.0 68.6

BH₂ twist + NH₃ twist + CO₂H wag 686.8 692.5 -5.7 H-O-C-O out-of-plane 671.1 632.7 38.4

B-C-O bend 620.9 555.6 65.3

BH₂ rock + CO₂H wag 515.5 417.1 98.4 N-B-C bend + B-C-O bend 470.2 379.7 90.5

N-B-C=O composite bend

332.0 236.3 95.7

N-B-C-O tor 143.1 110.7 32.4

H-N-B-C tor 77.0 80.3 -3.3

[image:29.612.55.313.114.466.2]

RMS

65.7

(30)

Normal Mode MM3

Ab Initio

Difference

O-H str 3590.4 3469.7 120.7

N-H str (as) 3388.0 3372.5 15.5 N-H str (s) 3303.0 3276.3 26.7 C-H str (as) 2985.1 3099.0 -113.9 C-H str (as) 2975.3 3062.7 -87.4 C-H str (s) 2874.2 2966.9 -92.7 B-H str (as) 2466.7 2480.4 -13.7 B-H str (s) 2401.5 2429.1 -27.6

C=O str 1743.9 1627.6 116.3

H-N-H bend 1570.1 1587.4 -17.3 H-C-H bend 1496.2 1475.5 20.7 CH₃ rock 1432.8 1467.9 -35.1 CH₃ umbrella 1429.8 1421.5 8.3 NH₂ twist 1424.2 1335.9 88.3

NH₂ wag 1351.9 1291.8 60.1

C-O str 1238.5 1282.6 -44.1

H-B-H bend 1214.3 1160.5 53.8

BH₂ wag 1147.7 1156.7 -9.0

CH₃ wag + NH₂ wag 1105.8 1125.4 -19.6 C-O str + BH₂ wag 1094.3 1091.3 3.0

N-C str 1080.0 1018.4 61.6

NH₂ twist + CH₃ twist 1028.0 1008.7 19.3

BH₂ twist 949.4 935.4 14.0

BH₂ rock 841.3 853.0 -11.7

B-C str 797.7 790.0 7.7

B-N str 750.5 747.1 3.4

B-N str + O-C-O bend 697.0 680.1 16.9 H-O-C-O out-of-plane 674.2 641.4 32.8 B-C str + O-C-O bend 617.8 553.8 64.0 N-B-C-O out-of-plane 534.4 416.6 117.8

C-N-B bend 476.3 405.6 70.7

B-C-O bend 361.1 305.8 55.3

N-B-C=O composite bend

246.3 248.3 -2.0

H-C-N-B tor 179.4 164.8 14.6

N-B-C-O tor 147.6 81.8 65.8

C-N-B-C tor 85.0 75.2 9.8

[image:30.612.55.298.99.566.2]

(31)

Normal Mode MM3

Ab Initio

Difference

O-H str 3591.0 3418.0 173.0

N-H str 3322.9 3268.5 54.4

C-H str (as) 2993.5 3085.6 -92.1 C-H str (as) 2980.0 3070.7 -90.7 C-H str (as) 2978.4 3055.8 -77.4 C-H str (as) 2977.3 3054.6 -77.3 C-H str (s) 2879.5 2966.6 -87.1 C-H str (s) 2873.1 2960.6 -87.5 B-H str (as) 2464.1 2459.7 4.4 B-H str (s) 2400.4 2416.8 -16.4

C=O str 1747.4 1621.0 126.4

H-C-H bend 1518.5 1477.1 41.4 H-C-H bend 1481.3 1470.5 10.8 H-C-H bend 1457.2 1460.6 -3.4 H-C-H bend 1436.3 1454.2 -17.9 CH₃ umbrella 1434.1 1431.6 2.5 CH₃ umbrella 1421.6 1407.3 14.3

NH rock 1416.3 1400.4 15.9

NH wag + B-C str 1350.9 1306.6 44.3

C-O str 1302.2 1268.0 34.2

CH₃ wag 1212.9 1223.7 -10.8 H-B-H bend 1176.4 1160.5 15.9 C-O-H bend 1153.5 1158.7 -5.2 N(CH₃)₂ rock + H-B-H bend 1137.4 1149.2 -11.8 NH wag + C-O str 1121.8 1114.6 7.2 BH₂ wag + C-O str 1050.2 1047.2 3.0 N-C str (as) 1041.0 1035.2 5.8 CH₃ twist 1027.0 1010.9 16.1

BH₂ twist 973.6 949.5 24.1

N-C str (s) 956.9 916.4 40.5

BH₂ rock 824.0 848.3 -24.3

B-C str 786.6 761.5 25.1

B-N str 714.8 736.0 -21.2

H-O-C-O out-of-plane 674.6 636.1 38.5

O-C-O bend 641.6 574.0 67.6

C-N-C bend 540.5 439.4 101.1

BH₂ rock + CO₂H wag 498.2 413.8 84.4

C-N-B bend 461.4 400.6 60.8

C-N-B bend 367.1 322.4 44.7

B-C-O bend 311.6 300.9 10.7

H-C-N-B tor 243.5 248.8 -5.3

H-C-N-B tor 213.8 202.2 11.6

N-B-C=O composite bend

190.3 161.9 28.4

N-B-C-O tor 140.9 76.6 64.3

C-N-B-C tor 78.6 62.0 16.6

[image:31.612.56.298.99.667.2]

RMS

55.4

(32)

Normal Mode MM3

Ab Initio

Difference

O-H str 3591.5 3421.2 170.3

C-H str (as) 2999.5 3086.5 -87.0 C-H str (as) 2997.9 3083.5 -85.6 C-H str (as) 2981.4 3077.7 -96.3 C-H str (as) 2980.1 3053.5 -73.4 C-H str (as) 2978.9 3050.0 -71.1 C-H str (as) 2978.8 3046.5 -67.7 C-H str (s) 2882.7 2956.3 -73.6 C-H str (s) 2882.6 2951.2 -68.6 C-H str (s) 2874.7 2948.3 -73.6 B-H str (as) 2449.1 2457.2 -8.1 B-H str (s) 2389.1 2416.7 -27.6

C=O str 1754.8 1638.6 116.2

H-C-H bend 1515.2 1491.8 23.4

H-C-H bend 1503.9 1473.7 30.2

H-C-H bend 1476.3 1466.1 10.2

H-C-H bend 1447.9 1455.6 -7.7

H-C-H bend 1440.6 1454.4 -13.8 CH₃ umbrella 1438.1 1439.3 -1.2

H-C-H bend 1435.0 1438.2 -3.2

CH₃ umbrella 1434.4 1401.0 33.4 CH₃ umbrella 1430.8 1395.9 34.9

C-O str 1427.4 1263.8 163.6

CH₃ wag + N-C str 1286.6 1250.2 36.4 CH₃ wag + N-C str 1275.4 1249.6 25.8 B-N str + N(CH₃)₃ umbrella 1261.5 1247.9 13.6 BH₂ wag + C-O-H bend 1215.2 1158.3 56.9

H-B-H bend 1184.4 1147.7 36.7

CH₃ wag 1069.3 1115.5 -46.2

CH₃ wag + C-O str 1062.1 1102.9 -40.8 BH₂ wag + C-O str 1061.0 1043.2 17.8

CH₃ twist 1049.6 1042.3 7.3

BH₂ twist + CH₃ wag 1023.9 1006.8 17.1

N-C str 1012.4 983.8 28.6

N-C str 1007.7 964.6 43.1

B-N str + N-C str 926.9 850.7 76.2

BH₂

rock

803.9 847.1 -43.2

B-C str 773.6 776.8 -3.2

B-N str 744.0 687.9 56.1

H-O-C-O out-of-plane 676.2 648.5 27.7

O-C-O bend 644.6 593.6 51.0

B-C-O bend + N-(CH₃)₃ umbrella 538.0 483.7 54.3

C-N-C bend 527.6 448.2 79.4

C-N-C bend 457.0 419.2 37.8

C-N-C bend 445.5 417.5 28.0

C-N-B bend 364.3 329.1 35.2

B-C-O bend + C-N-B bend 348.9 312.8 36.1

H-C-N-B tor 306.3 291.0 15.3

[image:32.612.58.305.101.720.2]

(33)

B-C=O bend 249.5 266.1 -16.6

H-C-N-B tor 234.6 215.0 19.6

N-B-C=O composite bend

175.7 184.0 -8.3 C-N-B-C tor + N-B-C-O tor 174.9 120.6 54.3

N-B-C-O tor 72.7 59.9 12.8

(34)

Normal Mode MM3

Ab Initio

Difference N-H str (as) 3422.3 3426.9 -4.6 N-H str (as) 3416.5 3408.5 8.0 N-H str (s) 3322.9 3290.9 32.0 B-H str (as) 2460.3 2499.5 -39.2 B-H str (s) 2396.5 2446.7 -50.2

C N str 2173.2 2043.6 129.6

H-N-H bend 1652.7 1634.6 18.1 NH₃ rock 1641.8 1628.3 13.5 NH₃ umbrella 1478.7 1369.8 108.9 H-B-H bend 1191.7 1179.8 11.9 BH₂ wag 1057.4 1134.7 -77.3 NH₃ twist + BH₂ twist 963.2 1055.4 -92.2 BH₂ twist 950.9 887.1 63.8 NH₃ wag + BH₂ wag 923.4 864.6 58.8

B-C str 809.0 742.7 66.3

B-N str 743.0 657.5 85.5

NH₃ twist + BH₂ twist 686.0 653.9 32.1 N-B-C bend 586.8 444.1 142.7

B-C N bend 343.6 303.5 40.1

H-N-B-C tor 236.3 201.5 34.8

N-B-C N composite bend

208.0 151.4 56.6 RMS

67.5

All values are in units of cm-1 [image:34.612.55.296.97.413.2]

(35)

Normal Mode MM3

Ab Initio

Difference N-H str (as) 3398.9 3386.1 12.8 N-H str (s) 3343.2 3295.1 48.1 C-H str (as) 2981.2 3097.1 -115.9 C-H str (s) 2974.8 3072.2 -97.4 C-H str (as) 2872.2 2978.7 -106.5 B-H str (as) 2458.8 2487.8 -29.0 B-H str (s) 2395.2 2443.0 -47.8

C N str 2169.9 2041.9 128.0

H-N-H bend 1635.8 1616.5 19.3 CH₃ rock 1496.6 1477.5 19.1 H-C-H bend 1431.9 1470.2 -38.3 CH₃ umbrella 1421.8 1426.4 -4.6 NH₂ twist 1346.8 1311.4 35.4 NH₂ wag 1233.6 1285.0 -51.4

H-B-H bend 1182.4 1178.0 4.4

BH₂ wag 1104.0 1149.5 -45.5 H-B-N bend + H-C-N bend 1089.0 1117.5 -28.5 N-C str + NH₂ twist 1080.8 1014.2 66.6

N-C str 1023.6 999.3 24.3

BH₂ twist 954.8 932.5 22.3

BH₂ rock 844.1 847.0 -2.9

B-C str 793.6 788.3 5.3

B-N str 736.2 710.7 25.5

B-N str + N-B-C bend 696.2 650.8 45.4

N-B-C bend 582.3 469.9 112.4

B-C N bend 378.0 313.1 64.9

B-C N bend + C-N-B bend 354.5 295.2 59.3

H-C-N-B tor 249.0 229.0 20.0

N-B-C N composite bend

186.4 142.5 43.9

C-B-N-C tor 101.1 103.6 -2.5

[image:35.612.55.298.91.515.2]

RMS

56.7

(36)

Normal Mode MM3

Ab Initio

Difference

N-H str 3345.1 3307.0 38.1

C-H str (as) 2983.1 3090.6 -107.5 C-H str (as) 2979.1 3074.9 -95.8 C-H str (as) 2978.4 3057.0 -78.6 C-H str (as) 2976.3 3056.5 -80.2 C-H str (s) 2875.1 2965.0 -89.9 C-H str (s) 2872.4 2962.4 -90.0 B-H str (as) 2458.3 2464.7 -6.4 B-H str (as) 2395.2 2419.9 -24.7

C

N str

2168.3 2038.4 129.9

CH₃ rock 1523.2 1478.8 44.4

CH₃ rock 1471.7 1471.3 0.4

H-C-H bend 1453.0 1461.1 -8.1 H-C-H bend 1434.4 1458.3 -23.9 CH₃ umbrella 1419.6 1431.9 -12.3 CH₃ umbrella 1418.7 1406.1 12.6

NH rock 1346.4 1399.6 -53.2

NH wag 1325.0 1282.6 42.4

C-N-C bend 1196.0 1221.7 -25.7 H-B-H bend 1166.6 1173.4 -6.8 BH₂ wag + H-C-N bend 1153.8 1157.1 -3.3 H-B-N bend + H-N-B bend 1130.8 1132.8 -2.0 BH₂ wag 1053.1 1078.7 -25.6 N-C str (as) 1032.4 1036.6 -4.2 CH₃ wag + N-C str 1029.1 1007.6 21.5

BH₂ twist 973.3 953.7 19.6

N-C str (s) 955.5 903.7 51.8

BH₂ rock 802.1 821.9 -19.8

B-C str 781.1 775.4 5.7

B-N str 706.3 696.7 9.6

N-B-C bend 577.2 467.9 109.3

C-N-C bend 432.5 410.2 22.3

N(CH₃)₂ wag 388.9 355.5 33.4

B-C N bend 336.7 310.2 26.5

C-N-B bend 333.7 298.0 35.7

H-C-N-B tor 246.5 257.1 -10.6

H-C-N-B tor 218.7 212.0 6.7

N-B-C N composite bend

171.9 114.4 57.5

C-B-N-C tor 81.8 66.5 15.3

[image:36.612.55.297.99.615.2]

(37)

Normal Mode MM3

Ab Initio

Difference C-H str (as) 2986.2 3080.1 -93.9 C-H str (as) 2984.9 3075.9 -91.0 C-H str (as) 2981.3 3074.0 -92.7 C-H str (as) 2979.6 3058.3 -78.7 C-H str (as) 2978.9 3053.7 -74.8 C-H str (as) 2978.8 3051.2 -72.4 C-H str (s) 2877.5 2965.1 -87.6 C-H str (s) 2877.4 2960.5 -83.1 C-H str (s) 2874.8 2957.8 -83.0 B-H str (as) 2454.3 2463.7 -9.4 B-H str (s) 2392.8 2417.8 -25.0

C

N str

2165.4 2037.5 127.9

H-C-H bend 1508.4 1482.9 25.5 CH₃ rock 1502.6 1467.4 35.2

CH₃ rock 1473.9 1466.9 7.0

H-C-H bend 1440.9 1453.1 -12.2 H-C-H bend 1438.5 1452.2 -13.7 CH₃ umbrella 1434.2 1443.4 -9.2 CH₃ rock 1431.9 1439.8 -7.9 CH₃ umbrella 1431.0 1404.2 26.8

CH₃ wag 1428.1 1403.3 24.8

N-C str + H-C-N bend

1274.4 1250.5 23.9

N-C str + H-C-N bend

1271.9 1249.2 22.7 N-(CH₃)₃ umbrella 1261.8 1244.6 17.2 H-B-H bend 1202.9 1175.4 27.5 BH₂ wag 1063.5 1129.6 -66.1 CH₃ wag 1061.8 1111.4 -49.6 BH₂ wag + CH₃ wag 1048.8 1083.3 -34.5 CH₃ twist 1037.9 1042.5 -4.6 BH₂ twist + N-C str 1012.5 1001.0 11.5

N-C str 1010.5 987.1 23.4

BH₂ twist 985.9 953.9 32.0

B-N str + N-C str 918.6 841.5 77.1

BH₂ rock 789.5 830.4 -40.9

B-C str 752.8 784.2 -31.4

B-N str 705.0 664.7 40.3

N-B-C bend 591.0 507.2 83.8

C-N-C bend 440.7 426.6 14.1

C-N-C bend 432.7 421.6 11.1

N-(CH₃)₃ umbrella + B-N str 415.2 377.5 37.7 B-C N bend + H-N-B-C tor 358.6 338.5 20.1

B-C N bend 341.2 308.1 33.1

C-N-B bend 318.0 296.2 21.8

H-C-N-B tor 274.3 285.8 -11.5

H-C-N-B tor 265.8 275.5 -9.7

[image:37.612.57.296.97.710.2]

H-C-N-B tor 225.9 203.5 22.4

(38)

(39)

Normal Mode MM3

Ab Initio

Difference

N-H str (as) 3401.4 3379.6 21.8

N-H str (s) 3345.4 3299.0 46.4

C-H str (as) 2969.2 3054.0 -84.8

C-H str (as) 2968.1 3038.3 -70.2

C-H str (as) 2932.6 3013.6 -81.0

C-H str (s) 2884.0 2992.6 -108.6

C-H str (s) 2870.3 2939.4 -69.1

B-H str (as) 2465.6 2438.5 27.1

B-H str (as) 2462.9 2428.1 34.8

B-H str (s) 2350.7 2374.3 -23.6

H-N-H bend 1633.9 1623.0 10.9

H-C-H bend 1575.8 1480.2 95.6

H-C-H bend 1463.7 1469.1 -5.4

H-C-H bend 1455.9 1466.7 -10.8

CH₃ umbrella 1433.1 1397.2 35.9

CH₂ wag 1392.4 1356.7 35.7

NH₂ twist + CH₂ twist 1348.3 1337.9 10.4 NH₂ twist + CH₂ twist + CH₃ twist 1304.0 1234.6 69.4

NH₂ wag 1218.3 1229.3 -11.0

BH₃ umbrella 1160.6 1166.3 -5.7

H-B-H bend 1154.5 1159.3 -4.8

H-B-H bend 1123.5 1158.2 -34.7

C-N str 1036.8 1102.9 -66.1

NH₂ twist + CH₂ twist + BH₃ twist 1000.9 1092.8 -91.9

C-C str 992.8 1047.6 -54.8

NH₂ twist + CH₂ twist + CH₃ twist + BH₃ twist 927.8 941.2 -13.4 H-B-N bend + H-C-C bend 871.1 908.5 -37.4 H-B-N bend + N-C-C bend 810.7 855.0 -44.3

CH₂ rock 795.6 773.0 22.6

B-N str 715.6 680.9 34.7

NH₂ twist + BH₃ twist 702.6 643.6 59.0 B-N-C bend + N-C-C bend 398.9 383.1 15.8

H-C-C-N tor 277.7 263.8 13.9

B-N-C bend 268.0 234.9 33.1

H-B-N-C tor 206.1 194.0 12.1

B-N-C-C tor 108.7 76.8 31.9

[image:39.612.55.355.97.563.2]

RMS

48.8

(40)

Normal Mode MM3

Ab Initio

Difference

N-H str (as) 3401.5 3377.7 23.8

N-H str (s) 3345.4 3296.9 48.5

C-H str (as) 2970.2 3041.1 -70.9 C-H str (as) 2968.4 3032.4 -64.0 C-H str (as) 2934.0 3025.4 -91.4 C-H str (as) 2923.2 2980.5 -57.3 C-H str (as) 2883.1 2966.6 -83.5

C-H str (s) 2878.1 2943.9 -65.8

C-H str (s) 2866.1 2922.2 -56.1

B-H str (as) 2465.6 2438.1 27.5

B-H str (as) 2462.9 2426.4 36.5

B-H str (s) 2350.7 2373.2 -22.5

H-N-H bend 1635.4 1621.2 14.2

H-C-H bend 1587.9 1481.3 106.6

H-C-H bend 1457.1 1471.6 -14.5

H-C-H bend 1456.9 1469.8 -12.9

H-C-H bend 1451.3 1465.1 -13.8

CH₃ umbrella 1437.3 1395.0 42.3 CH₂ wag + CH₂ wag 1412.9 1374.0 38.9 NH₂ twist + CH₂ twist 1374.5 1336.3 38.2 NH₂ wag + CH₂ wag + CH₂ wag 1341.3 1308.7 32.6 CH₂ twist + CH₂ twist 1316.0 1283.2 32.8

NH₂ wag 1244.0 1213.3 30.7

CH₂ twist + CH₂ twist + CH₃ twist 1204.8 1210.8 -6.0 BH₃ umbrella 1160.1 1165.0 -4.9

H-B-H bend 1154.4 1158.8 -4.4

H-B-H bend 1098.2 1158.0 -59.8

C-C str 1052.3 1107.4 -55.1

NH₂ twist + CH₂ twist + BH₃ twist 1041.9 1096.9 -55.0

C-N str 1004.5 1058.1 -53.6

C-N str + C-C str 981.2 1019.2 -38.0 NH₂ twist + CH₂ twist + CH₂ twist +

+ CH₃ twist + BH₃ twist 923.5 960.5 -37.0 H-B-N bend + H-C-C bend 897.6 918.4 -20.8 H-B-N bend + N-C-C bend 816.7 847.2 -30.5

CH₂ rock 809.6 845.5 -35.9

CH₂ rock + CH₂rock 784.2 734.5 49.7

B-N str 720.9 698.1 22.8