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Compare vibrational frequencies for two calculations for CH3NH3 (methyl ammonium radical)


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

scale factors=0.8985, 0.943 -0.103 -0.103 0.232 0.232
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1 A1   2925 2966 -41.0 0.986   1.031 1.030 0.001 1.001   35.05 29.16 1.202
2 A1 A1   2460 2433 26.5 1.011   1.047 1.042 0.005 1.005   46.76 59.52 0.786
3 A1 A1   1359 1296 63.3 1.049   1.173 1.154 0.018 1.016   44.69 100.76 0.444
4 A1 A1   1134 1095 38.9 1.036   1.553 1.643 -0.091 0.945   33.91 29.91 1.134
5 A1 A1   878 819 59.2 1.072   2.214 2.136 0.078 1.037   58.54 23.57 2.483
6 A2 A2   275 280 -5.2 0.981   1.008 1.008 0.000 1.000   0.00 0.00  
7 E E   3007 3071 -64.3 0.979   1.106 1.105 0.001 1.001   12.13 12.00 1.010
8 E E   3007 3071 -64.3 0.979   1.106 1.105 0.001 1.001   12.13 12.00 1.010
9 E E   1472 2085 -613.0 0.706   1.051 1.154 0.911   9.11 1248.05 0.007
10 E E   1472 2085 -613.0 0.706   1.051 1.154 0.911   9.11 1248.05 0.007
11 E E   1312 1456 -143.7 0.901   1.082 1.059 0.024 1.022   1154.38 6.78 170.327
12 E E   1312 1456 -143.7 0.901   1.082 1.059 0.024 1.022   1154.38 6.78 170.327
13 E E   1219 1186 33.3 1.028   1.376 1.144 1.203   60.29 3.69 16.326
14 E E   1219 1186 33.3 1.028   1.376 1.144 1.203   60.29 3.69 16.326
15 E E   862 1009 -146.6 0.855   1.061 1.156 -0.095 0.918   10.54 181.17 0.058
16 E E   862 1009 -146.6 0.855   1.061 1.156 -0.095 0.918   10.54 181.17 0.058
17 E E   1601i 822 -2422.2 -1.948   1.056 1.060 -0.004 0.996   20713.01 18.60 1113.806
18 E E   1601i 822 -2422.2 -1.948   1.056 1.060 -0.004 0.996   20713.01 18.60 1113.807
scaled by     0.8985 0.943

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.