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Compare vibrational frequencies in CCCBDB for C2H2N2O (Furazan)

BLYP/6-31G*

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 3207 3181   24 A1   3157  
2 A1 1400 1389   -29 A1   1418  
3 A1 1293 1282   -34 A1   1316  
4 A1 1036 1027   -9 A1   1036  
5 A1 977 969   -36 A1   1005  
6 A1 842 835   -37 A1   872  
7 A2 852 845   21 A2   824  
8 A2 629 624   -11 A2   635  
9 B1 821 815   -24 B1   839 B1 B2 numbering changed
10 B1 618 613   -18 B1   631  
11 B2 3194 3168   24 B2   3144 B1 B2 numbering changed
12 B2 1515 1502   -39 B2   1541  
13 B2 1165 1156   -20 B2   1176  
14 B2 933 925   -28 B2   953  
15 B2 715 709   -179 B2   888  
The calculated vibrational frequencies were scaled by 0.9919

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.