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Compare vibrational frequencies in CCCBDB for C2H2N2O (Furazan)

PBEPBE/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3231 3081   -76 A1   3157  
2 A1 1325 1263   -155 A1   1418  
3 A1 1239 1181   -135 A1   1316  
4 A1 1032 984   -52 A1   1036  
5 A1 927 883   -122 A1   1005  
6 A1 818 780   -92 A1   872  
7 A2 891 850   26 A2   824  
8 A2 630 600   -35 A2   635  
9 B1 836 798   -41 B1   839 B1 B2 numbering changed
10 B1 575 548   -83 B1   631  
11 B2 3214 3065   -79 B2   3144 B1 B2 numbering changed
12 B2 1436 1370   -171 B2   1541  
13 B2 1154 1100   -76 B2   1176  
14 B2 927 883   -70 B2   953  
15 B2 667 636   -252 B2   888  
The calculated vibrational frequencies were scaled by 0.9535

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.