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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
  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 Ag Ag   3301 3226 74.7 1.023   1.076 1.077 -0.001 0.999   0.00 0.00 0.00     626.47 585.74 40.73 1.070
2 Ag Ag   2196 1940 255.8 1.132   11.436 10.830 0.606 1.056   0.00 0.00 0.00     84.27 4.72 79.55 17.865
3 Ag Ag   1158 1123 34.6 1.031   1.337 1.368 -0.031 0.977   0.00 0.00 0.00     15.51 36.88 -21.38 0.420
4 Ag Ag   907 877 30.8 1.035   4.905 4.539 0.366 1.081   0.00 0.00 0.00     48.12 22.89 25.23 2.102
5 Ag Ag   288 340 -51.8 0.848   6.400 6.724 -0.324 0.952   0.00 0.00 0.00     6.20 3.72 2.48 1.668
6 Au Au   949 906 43.5 1.048   1.139 1.143 -0.004 0.997   177.30 144.79 32.51 1.225   0.00 0.00 0.00  
7 Au Au   247 234 13.0 1.055   6.328 6.223 0.105 1.017   0.97 0.00 0.97 9748.000   0.00 0.00 0.00  
8 Bg Bg   631 682 -51.3 0.925   5.054 2.130 2.924 2.372   0.00 0.00 0.00     15.48 8.71 6.77 1.778
9 Bu Bu   3302 3227 75.6 1.023   1.076 1.076 0.001 1.001   19.33 9.02 10.31 2.144   0.00 0.00 0.00  
10 Bu Bu   1716 1625 90.8 1.056   9.503 7.809 1.694 1.217   315.10 78.83 236.27 3.997   0.00 0.00 0.00  
11 Bu Bu   1147 1064 83.3 1.078   1.246 1.244 0.003 1.002   406.28 459.92 -53.64 0.883   0.00 0.00 0.00  
12 Bu Bu   281 270 11.1 1.041   4.253 4.760 -0.507 0.893   11.74 6.89 4.85 1.704   0.00 0.00 0.00  
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.