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Compare vibrational frequencies for two calculations for C3H5Cl (1-Propene, 3-chloro-)


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   3071 3138 -66.9 0.979   1.116 1.117 -0.001 0.999   17.96 4.98 12.98 3.605          
2 A A   3022 3050 -27.8 0.991   1.098 1.067 0.031 1.029   8.63 3.19 5.43 2.703          
3 A A   3007 3024 -16.6 0.995   1.106 1.084 0.022 1.021   6.46 7.82 -1.36 0.827          
4 A A   2995 3009 -13.4 0.996   1.063 1.108 -0.045 0.959   8.10 5.41 2.69 1.498          
5 A A   2951 2956 -5.1 0.998   1.059 1.059 0.001 1.001   23.05 14.48 8.57 1.592          
6 A A   1688 1642 46.3 1.028   4.210 4.442 -0.232 0.948   0.79 5.45 -4.65 0.146          
7 A A   1470 1449 20.7 1.014   1.127 1.082 0.045 1.041   3.91 5.40 -1.49 0.725          
8 A A   1427 1404 23.3 1.017   1.166 1.197 -0.030 0.975   8.35 5.35 3.00 1.562          
9 A A   1303 1308 -4.6 0.997   1.262 1.355 -0.093 0.931   19.03 24.65 -5.62 0.772          
10 A A   1280 1272 8.3 1.007   1.206 1.285 -0.079 0.938   46.20 0.19 46.00 237.389          
11 A A   1209 1177 32.7 1.028   1.279 1.056 0.223 1.211   0.58 3.12 -2.54 0.187          
12 A A   1097 1042 54.5 1.052   1.442 1.451 -0.009 0.994   1.46 2.51 -1.06 0.579          
13 A A   1021 970 51.0 1.053   1.152 1.074 0.078 1.073   9.85 22.41 -12.55 0.440          
14 A A   982 933 48.8 1.052   1.307 1.578 -0.272 0.828   52.64 0.26 52.37 199.905          
15 A A   918 910 8.1 1.009   2.268 2.355 -0.087 0.963   6.96 8.07 -1.11 0.862          
16 A A   891 885 6.1 1.007   1.330 1.323 0.008 1.006   6.14 35.94 -29.80 0.171          
17 A A   735 729 6.5 1.009   2.863 4.708 -1.846 0.608   78.63 19.54 59.10 4.025          
18 A A   585 530 55.8 1.105   1.883 1.225 0.658 1.537   14.12 11.81 2.31 1.196          
19 A A   391 501 -110.5 0.780   2.307 3.166 -0.858 0.729   1.24 2.22 -0.98 0.559          
20 A A   279 237 41.4 1.175   2.588 4.779 -2.191 0.542   5.70 0.68 5.02 8.400          
21 A A   102 128 -26.6 0.793   2.931 1.718 1.214 1.707   0.54 1.84 -1.30 0.293          
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.