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

HF/CEP-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 Ag 3515 3168   158 Ag   3010  
2 Ag 1651 1489   74 Ag   1415  
3 Ag 1105 996   -13 Ag   1009  
4 Ag 797 718   -18 Ag   736  
5 Au 461 415   80 Au   335  
6 B1u 3508 3162   76 B1u   3086  
7 B1u 1305 1177   -27 B1u   1204  
8 B1u 1134 1022   -71 B1u   1093  
9 B2g 1094 986   -8 B2g   994  
10 B2g 885 798   -3 B2g   801  
11 B2u 1582 1426   -22 B2u   1448  
12 B2u 1211 1092   -12 B2u   1104  
13 B2u 926 835   -48 B2u   883  
14 B3g 1688 1521   -4 B3g   1525  
15 B3g 1425 1285   -5 B3g   1290  
16 B3g 683 615   -25 B3g   640  
17 B3u 1034 932   3 B3u   929  
18 B3u 425 383   129 B3u   254  
The calculated vibrational frequencies were scaled by 0.9014

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.