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Compare vibrational frequencies for two calculations for C5H8 (Cyclobutane, methylene-)


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

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   2984 3022 -38.1 0.987   1.062 1.060 0.002 1.002   12.67 5.36 7.32 2.365          
2 A' A'   2959 3017 -58.8 0.981   1.109 1.110 -0.000 1.000   75.02 35.47 39.55 2.115          
3 A' A'   2931 2989 -57.7 0.981   1.102 1.107 -0.006 0.995   23.91 12.65 11.26 1.890          
4 A' A'   2912 2955 -42.6 0.986   1.066 1.060 0.006 1.006   49.34 34.97 14.37 1.411          
5 A' A'   2892 2932 -40.6 0.986   1.063 1.061 0.002 1.002   14.92 8.46 6.46 1.763          
6 A' A'   1721 1674 47.6 1.028   6.363 6.662 -0.299 0.955   18.87 9.29 9.58 2.031          
7 A' A'   1485 1474 11.2 1.008   1.131 1.126 0.006 1.005   0.30 0.02 0.28 16.091          
8 A' A'   1455 1450 5.6 1.004   1.094 1.089 0.005 1.005   1.15 2.47 -1.32 0.466          
9 A' A'   1418 1399 19.4 1.014   1.165 1.156 0.008 1.007   0.64 0.68 -0.03 0.954          
10 A' A'   1263 1224 39.6 1.032   1.477 1.492 -0.015 0.990   3.82 0.17 3.65 22.549          
11 A' A'   1205 1181 23.7 1.020   1.282 1.334 -0.051 0.961   0.18 0.00 0.18 72.320          
12 A' A'   1086 1057 28.6 1.027   2.006 1.896 0.109 1.058   0.19 0.28 -0.09 0.685          
13 A' A'   932 949 -16.2 0.983   2.346 3.266 -0.921 0.718   13.67 0.36 13.31 37.711          
14 A' A'   929 870 59.1 1.068   1.669 2.060 -0.391 0.810   32.79 0.09 32.70 363.103          
15 A' A'   859 836 23.4 1.028   2.316 1.321 0.995 1.753   0.36 44.10 -43.74 0.008          
16 A' A'   722 729 -7.0 0.990   1.446 1.574 -0.127 0.919   0.80 2.12 -1.32 0.379          
17 A' A'   644 638 6.0 1.009   2.691 2.641 0.050 1.019   1.83 1.33 0.49 1.370          
18 A' A'   374 360 13.9 1.039   2.089 2.023 0.066 1.032   5.23 4.59 0.64 1.140          
19 A' A'   89 114 -24.6 0.784   1.874 2.021 -0.147 0.927   0.02 0.13 -0.12 0.123          
20 A" A"   3051 3107 -55.8 0.982   1.117 1.117 -0.000 1.000   19.42 9.82 9.60 1.977          
21 A" A"   2935 2992 -57.3 0.981   1.104 1.106 -0.002 0.998   20.67 14.96 5.71 1.382          
22 A" A"   2889 2929 -40.2 0.986   1.062 1.060 0.002 1.002   60.84 34.61 26.23 1.758          
23 A" A"   1450 1439 10.9 1.008   1.104 1.097 0.007 1.006   1.02 2.48 -1.46 0.412          
24 A" A"   1281 1246 35.2 1.028   1.694 1.925 -0.230 0.880   0.29 0.04 0.25 6.850          
25 A" A"   1237 1209 27.7 1.023   1.275 1.220 0.055 1.045   0.02 0.22 -0.20 0.089          
26 A" A"   1207 1174 33.0 1.028   1.466 1.532 -0.067 0.956   0.71 1.05 -0.35 0.669          
27 A" A"   1181 1150 31.3 1.027   1.750 1.651 0.099 1.060   1.64 2.10 -0.47 0.778          
28 A" A"   1026 1010 16.7 1.017   1.080 1.086 -0.006 0.995   0.06 0.16 -0.09 0.400          
29 A" A"   900 908 -7.9 0.991   2.485 2.432 0.053 1.022   1.19 1.32 -0.13 0.902          
30 A" A"   887 884 3.9 1.004   1.727 1.652 0.075 1.045   1.33 0.40 0.93 3.304          
31 A" A"   795 792 3.5 1.004   1.143 1.153 -0.010 0.991   0.08 0.22 -0.13 0.381          
32 A" A"   630 632 -1.7 0.997   1.042 1.040 0.002 1.002   0.09 0.16 -0.07 0.579          
33 A" A"   343 335 8.1 1.024   2.190 2.164 0.026 1.012   0.18 0.03 0.14 5.668          
scaled by     0.8985 0.943
19 08 20 15 07

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.