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Compare vibrational frequencies for two calculations for C3H5Cl3 (Propane, 1,2,3-trichloro-)


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'   3033 3049 -16.6 0.995   1.110 1.110 0.000 1.000   4.34 2.49 1.86 1.746          
2 A' A'   3000 3003 -3.0 0.999   1.088 1.086 0.002 1.002   3.51 2.62 0.89 1.339          
3 A' A'   2967 2978 -10.5 0.996   1.061 1.061 0.001 1.001   19.23 12.02 7.21 1.599          
4 A' A'   1476 1461 15.3 1.010   1.097 1.089 0.008 1.007   4.55 4.95 -0.40 0.918          
5 A' A'   1349 1335 14.5 1.011   1.242 1.256 -0.013 0.989   26.95 19.70 7.25 1.368          
6 A' A'   1263 1253 9.7 1.008   1.146 1.151 -0.006 0.995   1.31 0.85 0.46 1.547          
7 A' A'   1216 1206 10.1 1.008   1.122 1.134 -0.012 0.990   39.06 24.46 14.61 1.597          
8 A' A'   1033 1038 -4.9 0.995   1.868 1.933 -0.064 0.967   2.18 2.08 0.10 1.046          
9 A' A'   843 857 -14.1 0.984   2.729 2.655 0.074 1.028   14.77 11.72 3.05 1.260          
10 A' A'   796 816 -20.2 0.975   4.701 4.664 0.036 1.008   2.06 1.12 0.94 1.838          
11 A' A'   694 728 -34.6 0.953   7.931 7.602 0.330 1.043   161.17 88.11 73.05 1.829          
12 A' A'   379 382 -3.6 0.991   2.088 2.028 0.060 1.030   0.54 0.15 0.39 3.549          
13 A' A'   326 333 -6.9 0.979   17.568 17.943 -0.375 0.979   0.66 0.30 0.35 2.154          
14 A' A'   160 163 -2.4 0.985   5.848 5.707 0.140 1.025   8.07 6.66 1.41 1.212          
15 A' A'   104 113 -9.9 0.913   9.305 9.645 -0.341 0.965   3.46 2.55 0.91 1.358          
16 A" A"   3029 3046 -17.8 0.994   1.110 1.110 -0.000 1.000   1.01 0.48 0.53 2.102          
17 A" A"   2965 2978 -13.4 0.996   1.061 1.059 0.002 1.001   0.06 0.04 0.03 1.805          
18 A" A"   1459 1444 15.0 1.010   1.091 1.083 0.008 1.008   7.82 9.62 -1.81 0.812          
19 A" A"   1377 1351 25.2 1.019   1.416 1.438 -0.022 0.985   0.76 0.10 0.67 8.013          
20 A" A"   1299 1286 12.7 1.010   1.146 1.154 -0.007 0.994   6.16 0.98 5.18 6.265          
21 A" A"   1153 1143 9.4 1.008   1.043 1.050 -0.006 0.994   0.88 0.59 0.29 1.484          
22 A" A"   1077 1099 -21.3 0.981   2.967 2.953 0.014 1.005   0.00 0.06 -0.06 0.003          
23 A" A"   850 849 0.9 1.001   1.337 1.337 0.000 1.000   4.12 5.11 -0.99 0.806          
24 A" A"   731 761 -29.9 0.961   6.197 5.831 0.367 1.063   17.40 9.81 7.60 1.775          
25 A" A"   253 247 6.6 1.027   5.211 5.994 -0.783 0.869   13.66 9.47 4.19 1.442          
26 A" A"   242 243 -0.6 0.997   17.446 12.713 4.734 1.372   0.04 1.95 -1.91 0.020          
27 A" A"   16 28 -12.5 0.557   2.702 2.685 0.017 1.006   1.76 1.18 0.58 1.488          
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.