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Compare vibrational frequencies for two calculations for SiH3NH2 (Silane, amino)


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'   3411 3402 8.9 1.003   1.050 1.050 0.000 1.000   24.28 24.57 -0.30 0.988   100.71 103.35 -2.63 0.975
2 A' A'   2146 2187 -41.9 0.981   1.022 1.026 -0.004 0.996   110.37 99.65 10.72 1.108   168.05 144.78 23.28 1.161
3 A' A'   2097 2140 -43.1 0.980   1.047 1.043 0.003 1.003   309.23 234.98 74.26 1.316   86.79 106.27 -19.48 0.817
4 A' A'   1585 1566 19.4 1.012   1.109 1.107 0.002 1.002   61.12 50.82 10.30 1.203   4.06 5.07 -1.01 0.800
5 A' A'   983 984 -0.5 0.999   1.099 1.107 -0.008 0.993   342.14 283.48 58.66 1.207   20.08 21.06 -0.98 0.953
6 A' A'   915 906 8.3 1.009   1.087 1.101 -0.014 0.987   171.12 133.90 37.22 1.278   19.93 19.82 0.11 1.006
7 A' A'   792 803 -10.9 0.986   4.459 3.855 0.604 1.157   48.48 26.78 21.70 1.810   8.38 10.63 -2.25 0.788
8 A' A'   694 689 4.9 1.007   1.194 1.212 -0.018 0.985   99.35 75.23 24.12 1.321   14.92 19.35 -4.43 0.771
9 A' A'   365 424 -58.7 0.862   1.201 1.208 -0.007 0.995   280.40 260.92 19.49 1.075   2.15 2.73 -0.58 0.788
10 A" A"   3496 3501 -5.3 0.998   1.096 1.095 0.001 1.001   29.04 26.45 2.59 1.098   69.24 62.67 6.57 1.105
11 A" A"   2139 2195 -55.9 0.975   1.052 1.053 -0.001 0.999   270.27 202.29 67.98 1.336   64.61 63.23 1.38 1.022
12 A" A"   972 973 -1.3 0.999   1.052 1.045 0.006 1.006   127.00 88.05 38.95 1.442   23.61 25.22 -1.61 0.936
13 A" A"   898 910 -12.2 0.987   1.269 1.262 0.007 1.006   86.58 70.28 16.30 1.232   5.02 5.16 -0.15 0.972
14 A" A"   606 617 -10.2 0.983   1.041 1.045 -0.005 0.996   34.70 34.73 -0.03 0.999   3.04 3.13 -0.09 0.971
15 A" A"   156 184 -28.0 0.847   1.015 1.018 -0.003 0.997   12.59 15.31 -2.72 0.822   1.39 1.03 0.36 1.355
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.