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Compare vibrational frequencies for two calculations for HNCCNH (Ethenediimine)


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

scale factors=0.8985, 0.943 0.606 0.366 -0.324 0.105 2.924 1.694 -0.507
  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 Ag Ag   3301 3226 74.7 1.023   1.076 1.077 -0.001 0.999   0.00 0.00  
2 Ag Ag   2196 1940 255.8 1.132   11.436 10.830 1.056   0.00 0.00  
3 Ag Ag   1158 1123 34.6 1.031   1.337 1.368 -0.031 0.977   0.00 0.00  
4 Ag Ag   907 877 30.8 1.035   4.905 4.539 1.081   0.00 0.00  
5 Ag Ag   288 340 -51.8 0.848   6.400 6.724 0.952   0.00 0.00  
6 Au Au   949 906 43.5 1.048   1.139 1.143 -0.004 0.997   177.30 144.79 1.225
7 Au Au   247 234 13.0 1.055   6.328 6.223 1.017   0.97 0.00 9748.000
8 Bg Bg   631 682 -51.3 0.925   5.054 2.130 2.372   0.00 0.00  
9 Bu Bu   3302 3227 75.6 1.023   1.076 1.076 0.001 1.001   19.33 9.02 2.144
10 Bu Bu   1716 1625 90.8 1.056   9.503 7.809 1.217   315.10 78.83 3.997
11 Bu Bu   1147 1064 83.3 1.078   1.246 1.244 0.003 1.002   406.28 459.92 0.883
12 Bu Bu   281 270 11.1 1.041   4.253 4.760 0.893   11.74 6.89 1.704
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.