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Compare vibrational frequencies in CCCBDB for C2H2N2O (Furazan)

M06-2X/STO-3G

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 3584 3584   427 A1   3157  
2 A1 1479 1479   61 A1   1418  
3 A1 1399 1399   83 A1   1316  
4 A1 1126 1126   90 A1   1036  
5 A1 1105 1105   100 A1   1005  
6 A1 956 956   84 A1   872  
7 A2 951 951   127 A2   824  
8 A2 661 661   26 A2   635  
9 B1 889 889   50 B1   839 B1 B2 numbering changed
10 B1 604 604   -27 B1   631  
11 B2 3564 3564   420 B2   3144 B1 B2 numbering changed
12 B2 1645 1645   104 B2   1541  
13 B2 1267 1267   91 B2   1176  
14 B2 1112 1112   159 B2   953  
15 B2 977 977   89 B2   888  
The calculated vibrational frequencies were scaled by 1

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.