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

HF/SDD

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 Ag 3507 3158   148 Ag   3010  
2 Ag 1651 1487   72 Ag   1415  
3 Ag 1116 1005   -4 Ag   1009  
4 Ag 805 725   -11 Ag   736  
5 Au 472 425   90 Au   335  
6 B1u 3505 3156   70 B1u   3086  
7 B1u 1328 1195   -9 B1u   1204  
8 B1u 1151 1037   -56 B1u   1093  
9 B2g 1075 968   -26 B2g   994  
10 B2g 904 814   13 B2g   801  
11 B2u 1590 1432   -16 B2u   1448  
12 B2u 1212 1091   -13 B2u   1104  
13 B2u 918 826   -57 B2u   883  
14 B3g 1704 1534   9 B3g   1525  
15 B3g 1434 1291   1 B3g   1290  
16 B3g 695 626   -14 B3g   640  
17 B3u 1020 919   -10 B3u   929  
18 B3u 429 387   133 B3u   254  
The calculated vibrational frequencies were scaled by 0.9004

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.