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

HF/CEP-121G

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 3445 3143   133 Ag   3010  
2 Ag 1638 1495   80 Ag   1415  
3 Ag 1104 1007   -2 Ag   1009  
4 Ag 794 725   -11 Ag   736  
5 Au 458 418   83 Au   335  
6 B1u 3442 3140   54 B1u   3086  
7 B1u 1311 1196   -8 B1u   1204  
8 B1u 1134 1035   -58 B1u   1093  
9 B2g 1047 955   -39 B2g   994  
10 B2g 874 797   -4 B2g   801  
11 B2u 1581 1443   -5 B2u   1448  
12 B2u 1206 1100   -4 B2u   1104  
13 B2u 900 821   -62 B2u   883  
14 B3g 1692 1544   19 B3g   1525  
15 B3g 1421 1297   7 B3g   1290  
16 B3g 687 627   -13 B3g   640  
17 B3u 1008 920   -9 B3u   929  
18 B3u 420 383   129 B3u   254  
The calculated vibrational frequencies were scaled by 0.9125

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.