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Compare vibrational frequencies in CCCBDB for C2H2N4 (sym-tetrazine)

LSDA/cc-pVDZ

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       -3010 Ag   3010  
2       -1415 Ag   1415  
3       -1009 Ag   1009  
4       -736 Ag   736  
5       -335 Au   335  
6       -3086 B1u   3086  
7       -1204 B1u   1204  
8       -1093 B1u   1093  
9       -994 B2g   994  
10       -801 B2g   801  
11       -1448 B2u   1448  
12       -1104 B2u   1104  
13       -883 B2u   883  
14       -1525 B3g   1525  
15       -1290 B3g   1290  
16       -640 B3g   640  
17       -929 B3u   929  
18       -254 B3u   254  
The calculated vibrational frequencies were scaled by 0.989

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.