Table VI. Mass-weighted cartesian displacement coordinates (in angstroms) calculated for benzene. Mode number and calculated frequency are listed across the top.
y .03 .00 .00 .00 .00 .00 .08 -.02 -.06 .04 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .24 .06 -.10 .03 -.20 .09 .22 -.15 -.25 -.20 y .19 -.10 .17 -.03 .34 -.16 -.28 -.18 .43 -.11 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .04 .20 -.26 .06 .06 -.18 -.17 -.11 .09 -.06 y .12 -.34 .46 -.10 -.10 .31 .33 .03 -.16 -.04 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .10 .06 -.04 .09 -.20 -.09 -.27 .00 .04 .31 y -.25 .10 -.05 .17 -.34 -.16 -.13 .31 -.31 .31 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.10 .20 -.08 .26 .06 .18 .08 -.19 .10 -.05 y -.30 .34 -.14 .45 .10 .31 .25 -.22 .05 -.15 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00
31 32 33 34 35 36 3174 3183 3183 3199 3199 3210 6 x .00 .00 .01 .00 -.01 .00 y -.11 -.14 .09 .16 .06 -.12 z .00 .00 .00 .00 .00 .00 1 x .00 .00 .00 .00 .00 .00 y .39 .46 -.30 -.52 -.19 .39 z .00 .00 .00 .00 .00 .00 6 x .10 -.01 -.14 .03 .14 -.11 y .06 .00 -.08 .01 .09 -.06 z .00 .00 .00 .00 .00 .00 1 x -.34 .03 .48 -.09 -.47 .34 y -.20 .01 .28 -.04 -.27 .19 z .00 .00 .00 .00 .00 .00 6 x -.10 .12 .07 -.12 .09 -.11 y .06 -.08 -.03 .06 -.06 .06 z .00 .00 .00 .00 .00 .00 1 x .34 -.43 -.22 .37 -.31 .34 y -.20 .25 .12 -.21 .18 -.19 z .00 .00 .00 .00 .00 .00 6 x .00 .00 -.01 .00 -.01 .00 y -.11 .14 -.09 .16 .06 .12 z .00 .00 .00 .00 .00 .00 1 x .00 .00 .00 .00 .00 .00 y .39 -.46 .30 -.52 -.19 -.39 z .00 .00 .00 .00 .00 .00 6 x .10 .01 .14 .03 .14 .11 y .06 .00 .08 .01 .09 .06 z .00 .00 .00 .00 .00 .00 1 x -.34 -.03 -.48 -.09 -.47 -.34 y -.20 -.01 -.28 -.04 -.27 -.19 z .00 .00 .00 .00 .00 .00 6 x -.10 -.12 -.07 -.12 .09 .11 y .06 .08 .03 .06 -.06 -.06 z .00 .00 .00 .00 .00 .00 1 x .34 .43 .22 .37 -.31 -.34 y -.20 -.25 -.12 -.21 .18 .19 z .00 .00 .00 .00 .00 .00
---Table VII. Mass-weighted cartesian displacement coordinates (in angstroms) calculated for phenol. Mode number and calculated frequency are listed across the top.
1 x .04 .25 -.02 .19 .28 -.08 -.06 .06 -.16 .20 y -.01 -.22 .19 -.32 -.46 .13 .23 -.11 .27 -.21 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.01 .03 -.26 -.21 -.02 .01 .00 -.43 -.08 -.36 y -.49 .39 .04 .01 -.02 .03 .00 .01 -.01 -.07 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.01 .04 -.43 -.63 -.06 .20 .00 .29 -.19 .40 y -.15 .13 .01 .00 -.01 .01 .01 .01 -.01 -.02 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.10 -.42 .11 .12 -.12 .07 -.14 .09 .20 .16 y .04 .06 -.15 .13 -.10 -.01 .16 .21 .29 -.21 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.04 -.24 -.08 .25 -.20 -.07 .04 .07 -.18 .12 y -.02 -.18 -.26 .42 -.32 -.17 .20 .14 -.35 .04 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .52 .10 .15 .05 -.04 .14 .09 .20 -.02 -.01 y .24 -.16 .25 -.02 .11 -.05 -.18 -.39 -.02 .31 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .18 .19 -.13 .17 -.22 .18 -.06 -.16 .13 .18 y .03 -.31 .36 -.26 .36 -.24 .08 .24 -.22 -.19 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .01 -.01 .06 .04 .01 .24 .02 -.01 -.14 -.07 y .03 -.01 .16 .11 .05 .67 .18 -.02 -.41 -.21 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 31 32 33 34 35 36 37 38 39
1551 1657 1670 3164 3185 3194 3209 3217 3751 6 x -.09 .46 .28 .01 .00 .00 .01 .01 -.01
1 x .16 -.05 .08 .04 .58 .47 -.14 .34 .00 y .30 -.15 .03 -.02 -.33 -.26 .07 -.19 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .22 -.20 -.26 .00 .05 .05 -.12 -.20 .00 y -.06 -.13 .42 .00 .03 .02 -.07 -.13 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.06 -.07 .09 -.01 -.17 -.17 .40 .67 .00 y .20 -.03 -.15 .00 -.10 -.10 .24 .41 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.03 .05 .04 .00 .00 .00 .00 .00 .90 y -.13 .13 .12 -.01 .00 .00 .00 .00 -.36 z .00 .00 .00 .00 .00 .00 .00 .00 .00
---Table VIII. Mass-weighted cartesian displacement coordinates (in angstroms) calculated for phenol-d5. Mode number and calculated frequency are listed across the top.
y -.01 .01 .00 .02 -.02 -.01 -.38 -.32 -.04 -.24 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 8 x .01 .01 -.03 .00 -.01 .02 .14 -.14 .04 .15 y .08 -.18 .05 -.17 -.03 .06 .40 .16 .07 .16 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .12 -.10 -.08 .13 -.44 .02 -.30 .01 .15 .11 y -.12 .01 .14 .09 .25 .21 -.22 -.17 .39 -.21 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.10 -.36 .09 .12 -.18 -.21 .00 .10 -.05 .14 y -.33 -.56 .29 .14 .17 -.29 .17 .04 -.02 -.02 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .02 .22 -.09 .37 .06 -.14 .19 .24 .19 .04 y .03 .20 .01 .10 .02 .16 -.04 .11 -.41 .32 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.18 .00 -.16 .40 .02 .15 -.03 .12 -.05 .17 y .34 .27 .20 -.35 .00 -.31 .21 .09 .04 -.04 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.05 .03 .14 .00 .00 -.19 .22 -.23 -.32 -.44 y -.04 .14 -.03 -.01 -.53 -.02 .10 .13 .00 -.12 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.10 .19 .81 .00 .00 .31 -.12 .13 -.02 .17 y -.02 .07 -.01 .00 -.25 -.01 .06 .08 .00 -.07 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .13 -.19 .02 -.38 -.05 -.16 -.24 -.19 .18 .24 y -.13 .13 -.10 .09 .03 -.15 .10 -.10 .42 -.05 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.15 -.17 -.11 -.39 -.03 .15 -.12 .05 -.05 .13 y -.42 -.09 -.25 -.34 -.02 .33 .08 .22 -.04 -.08 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .09 .08 -.13 -.13 .45 .06 -.01 .32 .14 -.08 y .11 .01 -.15 .08 .26 -.19 -.11 -.22 -.38 .33 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.29 .26 -.08 -.12 .20 -.20 -.07 .01 -.05 .13 y .59 -.37 -.03 .12 .15 .29 .03 .14 .01 -.10 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .01 -.01 .01 .01 -.10 -.18 .16 -.08 -.11 y .01 -.04 .01 -.03 .03 -.26 -.42 .53 -.20 -.32 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 31 32 33 34 35 36 37 38 39
1453 1626 1639 2336 2350 2361 2376 2384 3751 6 x -.12 .43 -.40 .04 .03 .00 .04 -.02 -.01
y -.24 .15 .38 .06 -.08 -.17 -.09 -.05 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .02 .10 .02 -.35 .18 .52 .37 .23 .00 y .13 .05 -.07 -.19 .11 .31 .21 .13 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.22 -.35 .30 -.01 -.02 .05 .02 -.01 .00 y .22 -.11 -.11 -.07 .22 .13 -.24 -.23 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .07 .05 -.04 .00 .01 -.01 -.01 .00 .00 y .14 -.07 -.08 .16 -.48 -.29 .51 .46 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.12 .27 -.07 -.04 .25 -.20 .01 .19 .00 y -.36 .39 .19 .03 -.15 .08 .06 -.12 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .11 -.01 -.10 .10 -.55 .40 .03 -.39 .00 y .10 -.08 .04 -.05 .31 -.21 -.03 .22 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .16 -.10 .29 .02 -.11 .12 -.24 .22 .00 y .05 -.22 -.40 .00 -.03 .05 -.15 .16 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .07 -.13 -.01 -.03 .21 -.24 .51 -.48 .00 y .11 -.04 .09 -.02 .12 -.14 .31 -.30 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.07 .05 -.05 .00 .00 .00 .00 .00 .90 y -.26 .13 -.17 -.01 .00 .00 .01 -.01 -.36 z .00 .00 .00 .00 .00 .00 .00 .00 .00
---Table IX. Mass-weighted cartesian displacement coordinates (in angstroms) calculated for phenol radical cation. Mode number and calculated
frequency are listed across the top.
z .00 .00 .09 .17 -.06 -.39 .00 .23 .00 .00 1 x -.01 .07 .00 .00 .00 .00 -.10 .00 .07 .23 y .12 -.05 .00 .00 .00 .00 -.05 .00 -.14 .16 z .00 .00 .19 .41 -.13 .45 .00 -.44 .00 .00 1 x -.01 .07 .00 .00 .00 .00 .00 .00 .01 .01 y -.13 -.04 .00 .00 .00 .00 .11 .00 -.01 -.02 z .00 .00 .90 .02 .14 -.19 .00 .00 .00 .00 21 22 23 24 25 26 27 28 29 30 1001 1018 1108 1155 1200 1213 1376 1406 1419 1461 6 x .00 .00 -.22 -.33 -.12 .04 -.24 -.01 -.32 -.57 y .00 .00 .00 -.01 -.04 .06 -.01 -.51 .04 .03 z -.03 -.03 .00 .00 .00 .00 .00 .00 .00 .00 8 x .00 .00 -.04 -.14 -.15 -.02 .14 .00 .08 .16 y .00 .00 .05 .11 .14 -.06 -.05 .40 -.08 -.09 z .00 .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .00 .20 .20 .06 .00 -.05 .17 .05 .32 y .00 .00 .19 -.03 -.02 -.17 .20 -.25 -.23 -.07 z -.21 -.10 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 -.06 .14 .14 .26 .19 -.15 .05 .02 y .00 .00 .27 -.14 -.21 -.50 -.28 .26 -.14 .12 z .33 .18 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .00 .21 -.12 .03 .09 .01 -.19 .28 -.18 y .00 .00 -.06 -.03 .08 .17 .03 .05 .31 -.10 z .36 .24 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 -.02 -.15 .11 .29 -.13 .12 -.05 .11 y .00 .00 -.17 -.19 .18 .50 -.22 .31 -.13 .24 z -.58 -.39 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .00 -.35 .24 -.12 -.03 .28 -.05 -.46 .08 y .00 .00 .01 -.02 -.02 .07 .01 .09 .01 -.02 z -.09 -.24 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 -.46 .43 -.32 -.12 -.42 .03 .27 -.01 y .00 .00 .00 .00 -.01 .02 .00 .03 .01 -.01 z .11 .33 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .00 .22 -.14 .09 -.08 .04 .21 .27 -.20 y .00 .00 .09 .11 -.14 .10 -.02 .01 -.33 .17 z -.22 .35 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 -.03 -.20 .23 -.13 -.16 -.10 -.06 .14 y .00 .00 .19 .30 -.37 .21 .29 .29 .14 -.29 z .39 -.58 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .00 .17 .17 .05 -.03 -.08 -.14 .06 .32 y .00 .00 -.20 -.01 .10 -.12 -.28 -.19 .25 .01 z .22 -.18 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 -.13 .05 .26 -.20 .23 .11 .03 .05 y .00 .00 -.36 .00 .42 -.34 .31 .18 .10 -.09 z -.34 .31 .00 .00 .00 .00 .00 .00 .00 .00 1 x .00 .00 .12 .22 .21 .01 -.12 .00 -.10 -.14 y .00 .00 -.24 -.47 -.44 -.04 .28 .10 .21 .30 z .02 .00 .00 .00 .00 .00 .00 .00 .00 .00 31 32 33 34 35 36 37 38 39
6 x -.01 .02 .05 .01 .00 .00 .01 .00 -.01
y .57 .01 .35 -.01 .00 .00 .00 .00 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 8 x -.01 -.05 -.02 .00 .00 .00 .00 .00 -.21 y -.30 .00 -.09 .00 .00 .00 .00 .00 -.12 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .15 .09 .08 -.24 -.03 .02 -.04 -.01 .00 y -.03 -.36 -.45 -.15 -.02 .02 -.03 -.01 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.08 -.14 -.14 .80 .11 -.08 .12 .03 .00 y .22 .15 .12 .47 .07 -.05 .07 .02 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.17 -.12 .09 .06 -.08 .11 -.19 -.05 .00 y -.31 .31 .42 -.02 .06 -.07 .12 .03 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .16 -.14 -.12 -.18 .29 -.37 .63 .16 .00 y .25 -.06 -.10 .11 -.18 .22 -.38 -.10 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .00 .39 -.02 .00 .00 -.01 .01 -.01 .00 y .18 .00 -.15 .02 -.23 .07 .13 .09 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .01 -.42 .00 .00 .00 .00 .00 .00 .00 y .06 .00 -.05 -.05 .78 -.22 -.43 -.27 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x .15 -.13 -.06 -.01 .10 .16 .00 .17 .00 y -.27 -.33 .37 .00 .06 .08 -.01 .11 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x -.14 -.15 .10 .02 -.33 -.50 .01 -.55 .00 y .23 .06 -.07 .01 -.20 -.30 .01 -.33 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 6 x -.14 .10 -.12 .00 -.04 -.15 -.11 .16 .00 y -.04 .39 -.43 .00 .03 .09 .07 -.11 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .08 -.15 .13 .00 .15 .49 .35 -.52 .00 y .20 -.14 .12 .00 -.09 -.31 -.22 .33 .00 z .00 .00 .00 .00 .00 .00 .00 .00 .00 1 x .02 .02 .02 .00 .00 .00 .00 .00 .86 y -.12 -.05 -.06 .01 .00 .00 .00 .00 .45 z .00 .00 .00 .00 .00 .00 .00 .00 .00
---Table X. Results of Vibrational Projection Analysis of phenol (molecule B) onto benzene (molecule A).
34 (3199) .0 .1 .0 .0 .0 .5 2.6 .0 .1 .1 35 (3199) .0 .1 .0 .1 .0 1.6 7.9 .0 .1 .3 36 (3210) .0 .1 .0 .1 .0 1.0 5.1 .0 .1 .1 d-factor .1 .0 3.1 1.4 .3 50.4 3.2 .0 19.2 4.8 Modes of Molecule B as % of Molecule A Modes 31 32 33 34 35 36 37 38 39 1551 1657 1670 3164 3185 3194 3209 3217 3751 1 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0
2 ( 0) .2 .0 .1 .0 .0 .0 .0 .0 .0 3 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0 4 ( 14) .0 .0 .0 .0 .0 .0 .0 .0 .0 5 ( 14) .0 .0 .0 .0 .0 .0 .0 .0 .0 6 ( 18) .0 .1 .0 .0 .0 .0 .0 .0 .2 7 ( 415) .0 .0 .0 .0 .0 .0 .0 .0 .0 8 ( 415) .0 .0 .0 .0 .0 .0 .0 .0 .0 9 ( 622) .5 .0 .1 .0 .0 .0 .0 .0 .0 10 ( 622) .0 .0 .0 .0 .0 .0 .0 .0 .0 11 ( 694) .0 .0 .0 .0 .0 .0 .0 .0 .0 12 ( 718) .0 .0 .0 .0 .0 .0 .0 .0 .0 13 ( 864) .0 .0 .0 .0 .0 .0 .0 .0 .0 14 ( 864) .0 .0 .0 .0 .0 .0 .0 .0 .0 15 ( 969) .0 .0 .0 .0 .0 .0 .0 .0 .0 16 ( 969) .0 .0 .0 .0 .0 .0 .0 .0 .0 17 (1011) .0 .0 .0 .0 .0 .0 .0 .0 .0 18 (1020) .7 .0 .2 .0 .0 .0 .0 .0 .0 19 (1020) .6 .0 .1 .0 .0 .0 .0 .0 .0 20 (1069) .2 .1 .0 .0 .0 .0 .0 .0 .2 21 (1069) .4 .2 .1 .0 .0 .0 .0 .0 .7 22 (1186) .0 .1 .0 .0 .0 .0 .0 .0 .8 23 (1208) .1 .4 .2 .0 .0 .0 .0 .0 1.5 24 (1208) .0 .0 .0 .0 .0 .0 .0 .0 .0 25 (1357) .0 .0 .0 .0 .0 .0 .0 .0 .0 26 (1388) .0 .1 .0 .0 .0 .0 .0 .0 .6 27 (1532) 3.9 .0 .0 .0 .0 .0 .0 .0 .6 28 (1532) 85.7 .0 .4 .0 .0 .0 .0 .0 .0 29 (1656) .0 96.0 .1 .0 .0 .0 .0 .0 .1 30 (1656) 1.4 .1 95.6 .0 .0 .0 .0 .0 .0 31 (3174) .8 .1 .2 30.9 44.4 .0 1.0 6.6 .1 32 (3183) .0 .0 .0 37.1 17.7 37.3 1.5 6.0 .0 33 (3183) 1.5 .3 .5 .5 33.1 12.5 14.8 5.7 .3 34 (3199) .5 .1 .2 1.6 .1 22.8 52.6 14.3 .1 35 (3199) .9 .2 .3 22.0 .0 24.6 15.8 13.0 .2 36 (3210) .8 .1 .2 7.8 4.6 2.7 14.3 54.3 .2 d-factor 1.8 2.0 1.5 .0 .0 .0 .0 .0 94.2
---Table XI. Results of Vibrational Projection Analysis of phenol-d5 (molecule B) onto benzene (molecule A).
25 (1357) 2.2 .4 .7 .0 .0 .1 4.1 3.1 87.2 .3 26 (1388) .1 .0 .1 .0 .0 75.1 7.3 6.4 .2 .3 27 (1532) 5.1 .0 1.7 .0 .0 .0 5.1 6.0 2.9 58.0 28 (1532) .3 5.4 .5 2.6 .1 .0 12.0 17.3 .1 8.9 29 (1656) .0 .1 1.8 .3 .0 .0 .9 .1 .1 3.2 30 (1656) .2 1.5 .1 1.0 .0 .0 .1 .8 .1 .1 31 (3174) .2 1.0 .1 1.1 1.5 .1 2.8 .6 .1 .9 32 (3183) .0 .0 .1 .0 .0 .0 .0 .1 .0 .0 33 (3183) .2 1.0 .0 .4 .0 .2 8.4 2.2 .2 2.3 34 (3199) .2 .0 .0 .1 .0 .0 1.6 1.7 .0 2.0 35 (3199) .0 .3 .1 .4 .0 .2 8.9 1.8 .2 .1 36 (3210) .1 1.0 .1 1.5 .8 .0 2.5 .2 .1 1.0 d-factor .0 .2 .0 .1 .1 7.6 21.0 31.1 4.6 11.7 Modes of Molecule B as % of Molecule A Modes 31 32 33 34 35 36 37 38 39 1453 1626 1639 2336 2350 2361 2376 2384 3751 1 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0
d-factor 7.1 1.9 3.2 .0 .0 .0 .0 .0 94.2
---Table XII. Results of Vibrational Projection Analysis of phenol radical cation (molecule B) onto benzene (molecule A).
16 ( 969) 64.5 11.7 .0 .0 .0 .0 .0 .0 .0 .0 17 (1011) 1.9 71.4 .0 .0 .0 .0 .0 .0 .0 .0 18 (1020) .0 .0 .0 .0 .1 1.0 .0 8.5 .0 .0 19 (1020) .0 .0 .0 .0 .0 .3 .1 10.8 .0 .0 20 (1069) .0 .0 22.4 .1 .1 .0 .5 6.7 .1 .1 21 (1069) .0 .0 47.6 .0 .5 .9 2.5 2.3 1.1 .3 22 (1186) .0 .0 1.8 6.6 64.5 7.0 1.3 .0 .6 2.9 23 (1208) .0 .0 13.4 46.4 .4 2.6 .9 .1 3.3 .6 24 (1208) .0 .0 .2 3.7 6.1 86.6 .1 1.5 .1 .1 25 (1357) .0 .0 6.1 .9 .2 .1 4.9 .5 73.6 2.3 26 (1388) .0 .0 .3 1.3 1.3 .1 77.3 .4 2.8 5.4 27 (1532) .0 .0 .2 1.3 1.2 .0 .0 .1 2.9 15.5 28 (1532) .0 .0 .1 .0 .0 .2 .5 33.4 .0 .1 29 (1656) .0 .0 .0 8.1 .0 .1 1.6 .1 7.6 50.8 30 (1656) .0 .0 .0 1.7 .0 .0 .2 .6 1.5 9.3 31 (3174) .0 .0 .0 .2 .4 .1 .0 4.9 .1 .1 32 (3183) .0 .0 .0 .0 .0 .0 .0 .1 .0 .0 33 (3183) .0 .0 .1 .4 .8 .2 .0 9.2 .3 .3 34 (3199) .0 .0 .0 .1 .1 .0 .0 2.1 .0 .1 35 (3199) .0 .0 .0 .3 .6 .1 .1 6.3 .2 .2 36 (3210) .0 .0 .1 .2 .3 .0 .1 4.3 .1 .1 d-factor .0 .0 7.3 26.6 23.3 .2 9.6 1.0 5.2 11.1 Modes of Molecule B as % of Molecule A Modes 31 32 33 34 35 36 37 38 39 1520 1555 1668 3210 3227 3235 3239 3245 3653 1 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0
29 (1656) .5 12.1 16.5 .0 .0 .0 .0 .0 .1 30 (1656) 2.9 4.6 77.4 .0 .0 .0 .0 .0 .0 31 (3174) 3.1 .0 .6 27.1 43.3 6.7 5.9 .1 .2 32 (3183) .1 .0 .0 35.9 6.5 56.0 1.2 .1 .0 33 (3183) 7.0 .0 .9 1.4 42.5 13.3 1.2 8.3 .4 34 (3199) 2.0 .0 .4 2.8 .0 .2 75.7 12.7 .1 35 (3199) 5.4 .0 .9 22.3 7.5 22.1 1.8 21.6 .4 36 (3210) 3.3 .0 .8 10.5 .2 1.6 14.2 57.1 .2 d-factor 1.4 .3 .4 .0 .0 .0 .0 .0 94.1
---Table XIII. Results of Vibrational Projection Analysis of phenol-d5 cation (molecule B) onto phenol (molecule A).
1 ( 0) .1 .0 .1 .0 .0 .0 .0 .0 .0 .1 2 ( 0) .0 .1 .0 .0 .0 .0 .1 .0 .0 .0 3 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 4 ( 6) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 5 ( 10) .0 .0 .0 .0 .0 1.2 .1 .1 .0 .0 6 ( 16) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 7 ( 234) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 8 ( 357) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 9 ( 407) .1 .0 .0 .0 .0 1.4 .0 .0 .0 .0 10 ( 422) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 11 ( 518) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 12 ( 536) .1 .8 .1 .1 .0 .0 .0 .0 .0 .0 13 ( 633) .0 .1 1.3 .0 .0 .0 .0 .0 .0 .0 14 ( 700) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 15 ( 763) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 16 ( 824) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 17 ( 833) .7 5.1 .4 18.6 .0 .0 .4 .4 .0 .0 18 ( 885) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 19 ( 952) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 20 ( 980) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 21 (1015) .1 2.9 .4 .0 93.5 .1 .1 .2 .0 .0 22 (1053) 5.3 37.2 1.5 22.3 3.1 .0 6.3 4.6 .0 .9 23 (1104) 57.0 1.2 23.7 .4 .1 3.2 2.0 5.2 .7 4.1 24 (1188) 28.0 6.2 56.7 .9 .0 1.5 2.3 .7 2.1 .0 25 (1202) .4 38.0 .6 52.5 .9 .0 .1 .1 .2 .1 26 (1212) 1.6 .9 9.2 .0 .0 30.1 36.2 17.2 .0 3.6 27 (1305) .1 2.8 .5 1.1 .0 1.6 32.0 44.1 .4 1.7 28 (1368) 1.1 .4 .3 .0 .0 26.4 6.9 7.1 56.7 .0 29 (1386) .2 .2 .5 .0 .0 32.8 6.8 12.6 37.1 5.8 30 (1521) 4.9 .1 2.4 .2 .0 1.2 3.5 .9 2.5 79.7 31 (1551) .0 2.5 .8 1.7 .0 .0 2.6 5.9 .2 1.9 32 (1657) .0 .1 1.3 .4 .0 .3 .0 .0 .0 .6 33 (1670) .1 1.0 .1 1.0 .0 .1 .0 .0 .0 .1 34 (3164) .1 .1 .0 .0 .8 .0 .2 .0 .0 .2 35 (3185) .0 .1 .0 .4 .3 .0 .1 .1 .0 .0 36 (3194) .0 .0 .0 .0 .0 .0 .0 .1 .0 .8 37 (3209) .0 .2 .1 .1 .1 .0 .1 .5 .0 .0 38 (3217) .1 .0 .0 .2 1.0 .0 .2 .0 .0 .2 39 (3751) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 d-factor .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 Modes of Molecule B as % of Molecule A Modes 31 32 33 34 35 36 37 38 39 1453 1626 1639 2336 2350 2361 2376 2384 3751 1 ( 0) .0 .0 .0 .0 .0 .1 .2 .0 .0
11 ( 518) .0 .0 .0 .0 .0 .0 .0 .0 .0 12 ( 536) .1 .0 .0 .0 .2 .1 .2 .0 .0 13 ( 633) .0 .0 .0 .3 .3 .5 .0 .0 .0 14 ( 700) .0 .0 .0 .0 .0 .0 .0 .0 .0 15 ( 763) .0 .0 .0 .0 .0 .0 .0 .0 .0 16 ( 824) .0 .0 .0 .0 .0 .0 .0 .0 .0 17 ( 833) .1 .0 .0 .0 .6 .1 .0 .2 .0 18 ( 885) .0 .0 .0 .0 .0 .0 .0 .0 .0 19 ( 952) .0 .0 .0 .0 .0 .0 .0 .0 .0 20 ( 980) .0 .0 .0 .0 .0 .0 .0 .0 .0 21 (1015) .0 .0 .0 1.0 .2 .1 .0 .8 .0 22 (1053) 1.9 .0 .0 .1 .0 .0 .4 .7 .0 23 (1104) .8 .1 .1 .1 .0 .2 .4 .1 .0 24 (1188) .1 .6 .1 .0 .0 .0 .0 .0 .0 25 (1202) .0 1.0 1.6 .0 .0 .0 .0 .0 .0 26 (1212) .1 .1 .1 .1 .0 .0 .0 .0 .0 27 (1305) 12.0 .0 .0 .0 .2 .0 .0 .2 .0 28 (1368) .0 .0 .0 .0 .0 .0 .0 .0 .0 29 (1386) 1.8 .4 .2 .0 .0 .0 .0 .0 .0 30 (1521) 1.8 .6 .2 .1 .0 .5 .3 .2 .0 31 (1551) 80.1 .0 .2 .1 .0 .0 .6 .0 .0 32 (1657) .0 92.1 3.8 .4 .1 .6 .2 .1 .0 33 (1670) .2 3.9 92.6 .1 .8 .0 .1 .0 .0 34 (3164) .1 .2 .3 93.1 3.1 1.2 .1 .0 .0 35 (3185) .1 .0 .6 3.5 93.1 .6 .0 .5 .0 36 (3194) .0 .5 .0 .9 .8 93.0 2.6 .1 .0 37 (3209) .7 .2 .0 .0 .0 2.3 87.2 7.9 .0 38 (3217) .1 .2 .0 .0 .5 .4 7.5 89.1 .0 39 (3751) .0 .0 .0 .0 .0 .0 .0 .0 100.0 d-factor .0 .0 .0 .0 .0 .0 .0 .0 .0
---Table XIV. Results of Vibrational Projection Analysis of phenol radical cation (molecule B) onto phenol (molecule A).
37 (3209) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 38 (3217) .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 39 (3751) .0 .0 .1 .3 .3 .0 .1 .0 .1 .1 d-factor .0 .0 .0 .0 .0 .0 .0 .0 .0 .0 Modes of Molecule B as % of Molecule A Modes 31 32 33 34 35 36 37 38 39 1520 1555 1668 3210 3227 3235 3239 3245 3653 1 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0
2 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0 3 ( 0) .0 .0 .0 .0 .0 .0 .0 .0 .0 4 ( 6) .0 .0 .0 .0 .0 .0 .0 .0 .0 5 ( 10) .0 .0 .0 .0 .0 .0 .0 .0 .0 6 ( 16) .0 .0 .0 .0 .0 .0 .0 .0 .0 7 ( 234) .0 .0 .0 .0 .0 .0 .0 .0 .0 8 ( 357) .0 .0 .0 .0 .0 .0 .0 .0 .0 9 ( 407) .0 .0 .0 .0 .0 .0 .0 .0 .1 10 ( 422) .0 .0 .0 .0 .0 .0 .0 .0 .0 11 ( 518) .0 .0 .0 .0 .0 .0 .0 .0 .0 12 ( 536) .0 .0 .0 .0 .0 .0 .0 .0 .0 13 ( 633) .0 .0 .0 .0 .0 .0 .0 .0 .0 14 ( 700) .0 .0 .0 .0 .0 .0 .0 .0 .0 15 ( 763) .0 .0 .0 .0 .0 .0 .0 .0 .0 16 ( 824) .0 .0 .0 .0 .0 .0 .0 .0 .0 17 ( 833) .8 .0 .3 .0 .0 .0 .0 .0 .0 18 ( 885) .0 .0 .0 .0 .0 .0 .0 .0 .0 19 ( 952) .0 .0 .0 .0 .0 .0 .0 .0 .0 20 ( 980) .0 .0 .0 .0 .0 .0 .0 .0 .0 21 (1015) .0 .0 .3 .0 .0 .0 .0 .0 .0 22 (1053) 1.4 .0 .1 .0 .0 .0 .0 .0 .0 23 (1104) .1 .1 .0 .0 .0 .0 .0 .0 .0 24 (1188) .0 .4 .0 .0 .0 .0 .0 .0 .0 25 (1202) .0 .0 .0 .0 .0 .0 .0 .0 .0 26 (1212) .2 .1 .0 .0 .0 .0 .0 .0 .6 27 (1305) 9.9 .0 .0 .0 .0 .0 .0 .0 .0 28 (1368) .0 5.2 .0 .0 .0 .0 .0 .0 .0 29 (1386) .1 3.1 .0 .0 .0 .0 .0 .0 .2 30 (1521) 6.5 72.5 .1 .0 .0 .0 .0 .0 .1 31 (1551) 80.6 6.3 .2 .0 .0 .0 .0 .0 .0 32 (1657) .1 8.7 19.0 .0 .0 .0 .0 .0 .0 33 (1670) .1 3.7 79.8 .0 .0 .0 .0 .0 .0 34 (3164) .0 .0 .0 99.2 .2 .1 .3 .1 .0 35 (3185) .0 .0 .0 .3 84.0 5.8 2.7 7.1 .0 36 (3194) .0 .0 .0 .3 3.7 74.8 18.9 2.4 .0 37 (3209) .0 .0 .0 .1 8.0 13.4 77.6 .9 .0 38 (3217) .0 .0 .0 .0 4.1 6.0 .4 89.5 .0 39 (3751) .0 .0 .0 .0 .0 .0 .0 .0 99.0 d-factor .0 .0 .0 .0 .0 .0 .0 .0 .0
