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Compare vibrational frequencies for two calculations for SiH5+ (Silane, 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'   3933 3930 2.9 1.001   1.008 1.008 -0.000 1.000   150.03 141.77 8.26 1.058   132.17      
2 A' A'   2302 2332 -30.7 0.987   1.060 1.059 0.000 1.000   14.26 5.86 8.40 2.434   48.04      
3 A' A'   2248 2272 -23.9 0.989   1.009 1.009 -0.000 1.000   0.80 0.81 -0.01 0.983   236.22      
4 A' A'   907 984 -76.3 0.922   1.050 1.010 0.040 1.039   97.60 56.36 41.24 1.732   14.94      
5 A' A'   857 903 -45.8 0.949   1.053 1.047 0.005 1.005   117.93 59.91 58.03 1.969   4.19      
6 A' A'   853 868 -14.9 0.983   1.016 1.034 -0.018 0.983   70.99 48.27 22.72 1.471   27.11      
7 A' A'   606 694 -88.4 0.873   1.036 1.123 -0.087 0.923   8.37 172.58 -164.21 0.048   10.93      
8 A' A'   514 644 -130.6 0.797   1.117 1.060 0.057 1.053   191.57 31.09 160.48 6.162   0.98      
9 A" A"   2306 2339 -33.7 0.986   1.060 1.060 0.000 1.000   19.63 9.38 10.26 2.094   42.67      
10 A" A"   906 900 5.6 1.006   1.052 1.050 0.003 1.003   99.36 68.41 30.95 1.452   15.82      
11 A" A"   603 658 -55.1 0.916   1.034 1.038 -0.004 0.996   3.59 4.27 -0.68 0.841   19.53      
12 A" A"   40 57 -17.1 0.701   1.008 1.009 -0.000 1.000   0.10 0.04 0.06 2.448   23.02      
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.