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Compare vibrational frequencies for two calculations for CH3OH+ (Methyl alcohol cation)


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'   3368 3286 81.7 1.025   1.068 1.069 -0.001 0.999   342.91 283.87 59.03 1.208   36.07 38.34 -2.27 0.941
2 A' A'   3090 3121 -31.2 0.990   1.113 1.104 0.009 1.008   14.69 21.34 -6.66 0.688   39.50 44.63 -5.13 0.885
3 A' A'   2906 2794 111.7 1.040   1.025 1.032 -0.007 0.993   12.43 161.01 -148.58 0.077   102.33 233.98 -131.66 0.437
4 A' A'   1431 1436 -5.2 0.996   1.081 1.091 -0.009 0.992   6.08 7.76 -1.68 0.783   6.20 9.86 -3.66 0.629
5 A' A'   1382 1284 97.7 1.076   1.069 1.103 -0.034 0.970   31.55 141.24 -109.69 0.223   13.45 57.46 -44.01 0.234
6 A' A'   1206 1232 -26.5 0.978   1.304 1.361 -0.057 0.958   21.05 9.90 11.15 2.127   3.30 6.93 -3.63 0.476
7 A' A'   937 995 -57.9 0.942   1.119 1.104 0.014 1.013   143.28 70.36 72.92 2.036   0.82 6.03 -5.21 0.137
8 A' A'   670 717 -47.0 0.934   5.966 4.897 1.069 1.218   15.16 114.64 -99.48 0.132   0.21 69.80 -69.59 0.003
9 A" A"   3000 2851 149.3 1.052   1.107 1.086 0.020 1.019   14.25 59.95 -45.70 0.238   41.86 90.34 -48.48 0.463
10 A" A"   1423 1370 53.3 1.039   1.054 1.054 0.000 1.000   33.12 54.29 -21.17 0.610   9.29 9.23 0.06 1.007
11 A" A"   979 890 88.9 1.100   1.166 1.125 0.042 1.037   0.26 24.01 -23.74 0.011   3.05 1.76 1.30 1.737
12 A" A"   46i 336i 290.6 0.135   1.123 1.208 -0.085 0.930   138.75 45.55 93.20 3.046   1.30 9.07 -7.77 0.144
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.