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Compare vibrational frequencies in CCCBDB for C2H2N2O (Furazan)

PBEPBE/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 3262 3217   60 A1   3157  
2 A1 1379 1360   -58 A1   1418  
3 A1 1273 1255   -61 A1   1316  
4 A1 1052 1037   1 A1   1036  
5 A1 931 918   -87 A1   1005  
6 A1 781 770   -102 A1   872  
7 A2 889 877   53 A2   824  
8 A2 629 620   -15 A2   635  
9 B1 841 829   -10 B1   839 B1 B2 numbering changed
10 B1 592 584   -47 B1   631  
11 B2 3245 3201   57 B2   3144 B1 B2 numbering changed
12 B2 1490 1469   -72 B2   1541  
13 B2 1170 1154   -22 B2   1176  
14 B2 929 917   -36 B2   953  
15 B2 534 527   -361 B2   888  
The calculated vibrational frequencies were scaled by 0.9862

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.