TITLE C:\crystal03\MSSC2006\benzene.LOG CELL 1 1 1 90. 90. 90. COORD 6 0.000000 1.398785 0.000000 6 1.211384 0.699393 0.000000 6 1.211384 -0.699393 0.000000 6 0.000000 -1.398785 0.000000 6 -1.211384 -0.699393 0.000000 6 -1.211384 0.699393 0.000000 1 0.000000 2.485272 0.000000 1 2.152308 1.242636 0.000000 1 2.152308 -1.242636 0.000000 1 0.000000 -2.485272 0.000000 1 -2.152308 -1.242636 0.000000 1 -2.152308 1.242636 0.000000 0 0.0 0.0 0.0 ENERGY -232.263586392 ENERGY -232.263728127 ENERGY -232.263728123 ENERGY -232.263660507 VIBRATIONS 30 FREQUENCY 411.2624 SYMMETRY E2U IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 1 6 0 0 0 6 0 0 .21 6 0 0 -.21 6 0 0 0 6 0 0 .21 6 0 0 -.21 1 0 0 0 1 0 0 .46 1 0 0 -.46 1 0 0 0 1 0 0 .46 1 0 0 -.46 FREQUENCY 411.893 SYMMETRY E2U IR-INTENSITY .0009 RAMAN-INTENSITY 0 NMODE 2 6 0 0 .24 6 0 0 -.12 6 0 0 -.12 6 0 0 .24 6 0 0 -.12 6 0 0 -.12 1 0 0 .52 1 0 0 -.27 1 0 0 -.27 1 0 0 .52 1 0 0 -.27 1 0 0 -.27 FREQUENCY 619.0082 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 4.765 NMODE 3 6 .16 0 0 6 .23 .22 0 6 -.23 .22 0 6 -.16 0 0 6 -.23 -.22 0 6 .23 -.22 0 1 -.22 0 0 1 .33 .06 0 1 -.33 .06 0 1 .22 0 0 1 -.33 -.06 0 1 .33 -.06 0 FREQUENCY 619.0134 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 4.7681 NMODE 4 6 0 .36 0 6 -.22 .03 0 6 -.22 -.03 0 6 0 -.36 0 6 .22 -.03 0 6 .22 .03 0 1 0 .36 0 1 -.06 -.26 0 1 -.06 .26 0 1 0 -.36 0 1 .06 .26 0 1 .06 -.26 0 FREQUENCY 688.5227 SYMMETRY A2U IR-INTENSITY 124.2991 RAMAN-INTENSITY 0 NMODE 5 6 0 0 .03 6 0 0 .03 6 0 0 .03 6 0 0 .03 6 0 0 .03 6 0 0 .03 1 0 0 -.41 1 0 0 -.41 1 0 0 -.41 1 0 0 -.41 1 0 0 -.41 1 0 0 -.41 FREQUENCY 712.443 SYMMETRY B2G IR-INTENSITY 0 RAMAN-INTENSITY .0001 NMODE 6 6 0 0 .2 6 0 0 -.2 6 0 0 .2 6 0 0 -.2 6 0 0 .2 6 0 0 -.2 1 0 0 .35 1 0 0 -.36 1 0 0 .36 1 0 0 -.35 1 0 0 .36 1 0 0 -.36 FREQUENCY 861.8464 SYMMETRY ?A IR-INTENSITY 0 RAMAN-INTENSITY 1.2248 NMODE 7 6 0 0 0 6 0 0 .07 6 0 0 .07 6 0 0 0 6 0 0 -.07 6 0 0 -.07 1 0 0 0 1 0 0 -.49 1 0 0 -.49 1 0 0 0 1 0 0 .49 1 0 0 .49 FREQUENCY 864.0167 SYMMETRY ?A IR-INTENSITY 0 RAMAN-INTENSITY 1.2154 NMODE 8 6 0 0 -.08 6 0 0 -.04 6 0 0 .04 6 0 0 .08 6 0 0 .04 6 0 0 -.04 1 0 0 .57 1 0 0 .29 1 0 0 -.29 1 0 0 -.57 1 0 0 -.29 1 0 0 .29 FREQUENCY 982.6105 SYMMETRY E2U IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 9 6 0 0 0 6 0 0 -.09 6 0 0 .09 6 0 0 0 6 0 0 -.09 6 0 0 .09 1 0 0 0 1 0 0 .49 1 0 0 -.49 1 0 0 0 1 0 0 .49 1 0 0 -.49 FREQUENCY 983.938 SYMMETRY E2U IR-INTENSITY .0032 RAMAN-INTENSITY 0 NMODE 10 6 0 0 -.11 6 0 0 .05 6 0 0 .05 6 0 0 -.11 6 0 0 .05 6 0 0 .05 1 0 0 .57 1 0 0 -.28 1 0 0 -.28 1 0 0 .57 1 0 0 -.28 1 0 0 -.28 FREQUENCY 1012.9556 SYMMETRY A1G IR-INTENSITY 0 RAMAN-INTENSITY 81.0359 NMODE 11 6 0 .28 0 6 .24 .14 0 6 .24 -.14 0 6 0 -.28 0 6 -.24 -.14 0 6 -.24 .14 0 1 0 .3 0 1 .26 .15 0 1 .26 -.15 0 1 0 -.3 0 1 -.26 -.15 0 1 -.26 .15 0 FREQUENCY 1013.4376 SYMMETRY ?A IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 12 6 0 0 -.06 6 0 0 .06 6 0 0 -.06 6 0 0 .06 6 0 0 -.06 6 0 0 .06 1 0 0 .41 1 0 0 -.4 1 0 0 .4 1 0 0 -.41 1 0 0 .4 1 0 0 -.4 FREQUENCY 1017.5745 SYMMETRY B1U IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 13 6 0 .29 0 6 -.25 -.14 0 6 .25 -.14 0 6 0 .29 0 6 -.25 -.14 0 6 .25 -.14 0 1 0 .29 0 1 -.25 -.15 0 1 .25 -.15 0 1 0 .29 0 1 -.25 -.15 0 1 .25 -.15 0 FREQUENCY 1060.7107 SYMMETRY E1U IR-INTENSITY 6.0857 RAMAN-INTENSITY 0 NMODE 14 6 -.08 0 0 6 .07 .09 0 6 .07 -.09 0 6 -.08 0 0 6 .07 .09 0 6 .07 -.09 0 1 -.54 0 0 1 -.04 .29 0 1 -.04 -.29 0 1 -.54 0 0 1 -.04 .29 0 1 -.04 -.29 0 FREQUENCY 1061.0533 SYMMETRY E1U IR-INTENSITY 6.0666 RAMAN-INTENSITY 0 NMODE 15 6 0 .12 0 6 .09 -.03 0 6 -.09 -.03 0 6 0 .12 0 6 .09 -.03 0 6 -.09 -.03 0 1 0 .13 0 1 .29 -.38 0 1 -.29 -.38 0 1 0 .13 0 1 .29 -.38 0 1 -.29 -.38 0 FREQUENCY 1175.7481 SYMMETRY B2U IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 16 6 .03 0 0 6 -.02 .03 0 6 -.02 -.03 0 6 .03 0 0 6 -.02 .03 0 6 -.02 -.03 0 1 .41 0 0 1 -.2 .35 0 1 -.2 -.35 0 1 .41 0 0 1 -.2 .35 0 1 -.2 -.35 0 FREQUENCY 1197.6369 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 5.822 NMODE 17 6 .06 0 0 6 -.01 .03 0 6 .01 .03 0 6 -.06 0 0 6 .01 -.03 0 6 -.01 -.03 0 1 .57 0 0 1 -.14 .25 0 1 .14 .25 0 1 -.57 0 0 1 .14 -.25 0 1 -.14 -.25 0 FREQUENCY 1197.8226 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 5.8069 NMODE 18 6 0 0 0 6 .03 -.05 0 6 .03 .05 0 6 0 0 0 6 -.03 .05 0 6 -.03 -.05 0 1 0 0 0 1 .25 -.43 0 1 .25 .43 0 1 0 0 0 1 -.25 .43 0 1 -.25 -.43 0 FREQUENCY 1352.2812 SYMMETRY B2U IR-INTENSITY .0001 RAMAN-INTENSITY 0 NMODE 19 6 .29 0 0 6 -.15 .25 0 6 -.15 -.25 0 6 .29 0 0 6 -.15 .25 0 6 -.15 -.25 0 1 -.28 0 0 1 .14 -.25 0 1 .14 .25 0 1 -.28 0 0 1 .14 -.25 0 1 .14 .25 0 FREQUENCY 1377.0146 SYMMETRY A2G IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 20 6 -.06 0 0 6 -.03 .05 0 6 .03 .05 0 6 .06 0 0 6 .03 -.05 0 6 -.03 -.05 0 1 .4 0 0 1 .2 -.35 0 1 -.2 -.35 0 1 -.4 0 0 1 -.2 .35 0 1 .2 .35 0 FREQUENCY 1514.2733 SYMMETRY E1U IR-INTENSITY 5.9488 RAMAN-INTENSITY 0 NMODE 21 6 .15 0 0 6 -.03 -.1 0 6 -.03 .1 0 6 .15 0 0 6 -.03 -.1 0 6 -.03 .1 0 1 -.54 0 0 1 -.22 .18 0 1 -.22 -.18 0 1 -.54 0 0 1 -.22 .18 0 1 -.22 -.18 0 FREQUENCY 1514.5794 SYMMETRY E1U IR-INTENSITY 5.9495 RAMAN-INTENSITY 0 NMODE 22 6 0 -.09 0 6 -.1 .09 0 6 .1 .09 0 6 0 -.09 0 6 -.1 .09 0 6 .1 .09 0 1 0 -.11 0 1 .18 -.43 0 1 -.18 -.43 0 1 0 -.11 0 1 .18 -.43 0 1 -.18 -.43 0 FREQUENCY 1641.0708 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 13.8695 NMODE 23 6 0 .15 0 6 .08 -.29 0 6 .08 .29 0 6 0 -.15 0 6 -.08 .29 0 6 -.08 -.29 0 1 0 .17 0 1 -.25 .27 0 1 -.25 -.27 0 1 0 -.17 0 1 .25 -.27 0 1 .25 .27 0 FREQUENCY 1641.0908 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 13.8515 NMODE 24 6 .33 0 0 6 -.2 .08 0 6 .2 .08 0 6 -.33 0 0 6 .2 -.08 0 6 -.2 -.08 0 1 -.42 0 0 1 -.02 -.25 0 1 .02 -.25 0 1 .42 0 0 1 .02 .25 0 1 -.02 .25 0 FREQUENCY 3176.0041 SYMMETRY B1U IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 25 6 0 -.03 0 6 .03 .02 0 6 -.03 .02 0 6 0 -.03 0 6 .03 .02 0 6 -.03 .02 0 1 0 .41 0 1 -.35 -.2 0 1 .35 -.2 0 1 0 .41 0 1 -.35 -.2 0 1 .35 -.2 0 FREQUENCY 3185.4083 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 141.7018 NMODE 26 6 0 -.05 0 6 .02 .01 0 6 .02 -.01 0 6 0 .05 0 6 -.02 -.01 0 6 -.02 .01 0 1 0 .57 0 1 -.25 -.15 0 1 -.25 .15 0 1 0 -.57 0 1 .25 .15 0 1 .25 -.15 0 FREQUENCY 3185.4177 SYMMETRY E2G IR-INTENSITY 0 RAMAN-INTENSITY 141.5995 NMODE 27 6 0 0 0 6 -.04 -.02 0 6 .04 -.02 0 6 0 0 0 6 .04 .02 0 6 -.04 .02 0 1 0 0 0 1 .43 .25 0 1 -.43 .25 0 1 0 0 0 1 -.43 -.25 0 1 .43 -.25 0 FREQUENCY 3200.672 SYMMETRY E1U IR-INTENSITY 41.5407 RAMAN-INTENSITY 0 NMODE 28 6 0 0 0 6 .04 .02 0 6 .04 -.02 0 6 0 0 0 6 .04 .02 0 6 .04 -.02 0 1 0 0 0 1 -.43 -.25 0 1 -.43 .25 0 1 0 0 0 1 -.43 -.25 0 1 -.43 .25 0 FREQUENCY 3200.7182 SYMMETRY E1U IR-INTENSITY 41.5303 RAMAN-INTENSITY 0 NMODE 29 6 0 .05 0 6 .02 .01 0 6 -.02 .01 0 6 0 .05 0 6 .02 .01 0 6 -.02 .01 0 1 0 -.58 0 1 -.25 -.14 0 1 .25 -.14 0 1 0 -.58 0 1 -.25 -.14 0 1 .25 -.14 0 FREQUENCY 3210.4936 SYMMETRY A1G IR-INTENSITY 0 RAMAN-INTENSITY 430.1618 NMODE 30 6 0 -.04 0 6 -.03 -.02 0 6 -.03 .02 0 6 0 .04 0 6 .03 .02 0 6 .03 -.02 0 1 0 .41 0 1 .35 .2 0 1 .35 -.2 0 1 0 -.41 0 1 -.35 -.2 0 1 -.35 .2 0