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Compare vibrational frequencies for two calculations for C14H14 (Bibenzyl)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 -0.509 -0.490 -0.118
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3042 3059 -17.2 0.994   1.099 1.099 -0.000 1.000   26.30 18.40 1.429
2 A A   3031 3048 -17.0 0.994   1.096 1.095 0.000 1.000   6.48 6.35 1.021
3 A A   3022 3040 -17.5 0.994   1.092 1.091 0.002 1.001   30.45 7.24 4.203
4 A A   3013 3031 -17.7 0.994   1.088 1.088 0.000 1.000   0.56 0.34 1.647
5 A A   3003 3020 -16.6 0.995   1.088 1.089 -0.001 0.999   17.20 13.70 1.256
6 A A   2912 2962 -49.3 0.983   1.105 1.105 0.000 1.000   23.42 14.31 1.636
7 A A   2888 2916 -28.4 0.990   1.062 1.061 0.001 1.001   61.85 37.10 1.667
8 A A   1628 1584 44.6 1.028   5.276 5.785 0.912   2.35 0.84 2.807
9 A A   1603 1564 39.4 1.025   5.196 5.686 0.914   0.80 0.20 4.016
10 A A   1502 1466 35.1 1.024   2.203 2.164 0.039 1.018   12.04 13.47 0.893
11 A A   1476 1460 16.0 1.011   1.111 1.141 -0.031 0.973   0.25 0.19 1.298
12 A A   1456 1424 31.8 1.022   2.084 2.202 0.946   5.53 3.92 1.412
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.