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Compare vibrational frequencies for two calculations for CH3ClH+ (methyl chloride, protonated)


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

scale factors=0.8985, 0.943 0.376
  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 A' A'   3094 3116 -22.6 0.993   1.117 1.114 0.004 1.003   22.93 23.10 0.993
2 A' A'   2956 2983 -26.5 0.991   1.019 1.023 -0.004 0.996   0.75 2.11 0.354
3 A' A'   2751 2728 23.6 1.009   1.036 1.036 0.000 1.000   191.97 162.30 1.183
4 A' A'   1414 1419 -4.7 0.997   1.061 1.052 0.009 1.009   16.74 20.95 0.799
5 A' A'   1352 1374 -22.6 0.984   1.101 1.110 -0.009 0.992   27.98 6.29 4.450
6 A' A'   1085 1104 -19.7 0.982   1.171 1.200 -0.029 0.976   1.49 2.51 0.593
7 A' A'   733 761 -27.6 0.964   1.037 1.031 0.006 1.006   29.20 21.30 1.371
8 A' A'   430 575 -145.1 0.748   8.437 8.060 1.047   131.08 59.61 2.199
9 A" A"   3106 3130 -24.4 0.992   1.119 1.117 0.003 1.002   19.03 18.35 1.037
10 A" A"   1415 1419 -4.1 0.997   1.063 1.055 0.008 1.008   18.13 22.42 0.809
11 A" A"   1006 1030 -23.5 0.977   1.124 1.147 -0.023 0.980   0.06 0.75 0.084
12 A" A"   181 214 -33.4 0.844   1.033 1.032 0.001 1.001   61.10 62.95 0.971
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.