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Compare vibrational frequencies for two calculations for CH3CHN (methylmethaniminyl radical)


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'   2972 3059 -86.2 0.972   1.103 1.105 -0.002 0.998   17.10 4.07 13.02 4.196          
2 A' A'   2912 2946 -33.9 0.989   1.082 1.035 0.047 1.045   17.14 4.43 12.72 3.871          
3 A' A'   2885 2909 -24.2 0.992   1.037 1.085 -0.048 0.956   20.47 17.68 2.79 1.158          
4 A' A'   1506 2000 -494.5 0.753   2.471 10.520 -8.048 0.235   7.88 65.11 -57.23 0.121          
5 A' A'   1446 1454 -7.7 0.995   1.311 1.045 0.266 1.255   2.31 12.21 -9.90 0.189          
6 A' A'   1393 1368 25.1 1.018   1.256 1.242 0.013 1.011   2.53 5.84 -3.31 0.433          
7 A' A'   1219 1237 -18.3 0.985   1.297 1.161 0.136 1.117   3.07 3.24 -0.17 0.947          
8 A' A'   1050 1045 5.7 1.005   1.837 2.073 -0.236 0.886   13.14 11.60 1.54 1.133          
9 A' A'   876 904 -28.0 0.969   2.252 1.889 0.363 1.192   2.22 1.37 0.85 1.619          
10 A' A'   426 424 1.6 1.004   3.365 3.438 -0.073 0.979   20.31 21.78 -1.47 0.932          
11 A" A"   2938 3029 -91.0 0.970   1.102 1.103 -0.001 0.999   22.74 5.97 16.76 3.807          
12 A" A"   1458 1455 2.7 1.002   1.046 1.046 -0.001 0.999   7.65 11.03 -3.38 0.694          
13 A" A"   1045 1107 -61.8 0.944   1.515 1.666 -0.150 0.910   0.69 0.78 -0.09 0.887          
14 A" A"   713 766 -53.0 0.931   1.220 1.153 0.066 1.057   8.61 8.08 0.53 1.066          
15 A" A"   160 189 -28.8 0.848   1.251 1.256 -0.004 0.997   2.15 2.07 0.08 1.040          
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.