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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
  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'   3094 3116 -22.6 0.993   1.117 1.114 0.004 1.003   22.93 23.10 -0.17 0.993          
2 A' A'   2956 2983 -26.5 0.991   1.019 1.023 -0.004 0.996   0.75 2.11 -1.36 0.354          
3 A' A'   2751 2728 23.6 1.009   1.036 1.036 0.000 1.000   191.97 162.30 29.67 1.183          
4 A' A'   1414 1419 -4.7 0.997   1.061 1.052 0.009 1.009   16.74 20.95 -4.21 0.799          
5 A' A'   1352 1374 -22.6 0.984   1.101 1.110 -0.009 0.992   27.98 6.29 21.69 4.450          
6 A' A'   1085 1104 -19.7 0.982   1.171 1.200 -0.029 0.976   1.49 2.51 -1.02 0.593          
7 A' A'   733 761 -27.6 0.964   1.037 1.031 0.006 1.006   29.20 21.30 7.91 1.371          
8 A' A'   430 575 -145.1 0.748   8.437 8.060 0.376 1.047   131.08 59.61 71.47 2.199          
9 A" A"   3106 3130 -24.4 0.992   1.119 1.117 0.003 1.002   19.03 18.35 0.68 1.037          
10 A" A"   1415 1419 -4.1 0.997   1.063 1.055 0.008 1.008   18.13 22.42 -4.29 0.809          
11 A" A"   1006 1030 -23.5 0.977   1.124 1.147 -0.023 0.980   0.06 0.75 -0.69 0.084          
12 A" A"   181 214 -33.4 0.844   1.033 1.032 0.001 1.001   61.10 62.95 -1.85 0.971          
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.