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Compare vibrational frequencies in CCCBDB for C2H2N2O (Furazan)

PBEPBE/TZVP

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 3205 3169   12 A1   3157  
2 A1 1406 1390   -28 A1   1418  
3 A1 1301 1287   -29 A1   1316  
4 A1 1038 1027   -9 A1   1036  
5 A1 998 987   -18 A1   1005  
6 A1 862 852   -20 A1   872  
7 A2 837 827   3 A2   824  
8 A2 625 618   -17 A2   635  
9 B1 822 813   -26 B1   839 B1 B2 numbering changed
10 B1 632 625   -6 B1   631  
11 B2 3192 3156   12 B2   3144 B1 B2 numbering changed
12 B2 1520 1503   -38 B2   1541  
13 B2 1155 1142   -34 B2   1176  
14 B2 934 923   -30 B2   953  
15 B2 737 729   -159 B2   888  
The calculated vibrational frequencies were scaled by 0.9888

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.