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Compare vibrational frequencies for two calculations for CH3NO2 (Methane, nitro-)


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'   3027 3075 -47.8 0.984   1.104 1.106 -0.002 0.998   2.50 1.20 1.30 2.080   47.18      
2 A' A'   2940 2972 -31.8 0.989   1.033 1.030 0.003 1.002   1.93 1.25 0.68 1.542   96.37      
3 A' A'   1517 1448 69.3 1.048   13.107 1.052 12.056 12.465   103.97 10.80 93.17 9.625   12.25      
4 A' A'   1456 1381 74.6 1.054   1.055 1.193 -0.138 0.884   11.34 0.89 10.45 12.725   12.68      
5 A' A'   1411 1353 57.9 1.043   1.195 12.768 -11.573 0.094   0.12 59.39 -59.26 0.002   1.25      
6 A' A'   1142 1105 37.6 1.034   1.586 1.476 0.110 1.075   1.99 0.37 1.62 5.381   1.21      
7 A' A'   945 889 55.6 1.063   8.875 8.234 0.641 1.078   4.82 5.67 -0.85 0.850   9.95      
8 A' A'   669 634 34.7 1.055   5.748 6.791 -1.044 0.846   42.03 27.34 14.68 1.537   5.10      
9 A' A'   620 566 54.2 1.096   3.383 3.838 -0.455 0.881   15.75 4.17 11.58 3.779   2.15      
10 A" A"   3059 3099 -39.9 0.987   1.112 1.111 0.002 1.002   1.04 0.08 0.95 12.410   41.39      
11 A" A"   1689 1712 -22.5 0.987   9.991 11.786 -1.795 0.848   582.82 83.76 499.07 6.958   0.79      
12 A" A"   1444 1443 1.3 1.001   1.059 1.055 0.004 1.004   37.84 19.18 18.66 1.973   11.18      
13 A" A"   1108 1085 23.3 1.021   1.386 1.364 0.022 1.016   31.45 2.26 29.19 13.917   3.83      
14 A" A"   476 457 18.4 1.040   3.396 3.343 0.053 1.016   1.45 0.49 0.96 2.942   0.99      
15 A" A"   17 27 -9.8 0.630   1.096 1.094 0.002 1.002   0.02 0.05 -0.02 0.449   0.60      
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.