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

B97D3/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 Ag 3146 3100   90 Ag   3010  
2 Ag 1391 1371   -44 Ag   1415  
3 Ag 1006 992   -17 Ag   1009  
4 Ag 742 731   -5 Ag   736  
5 Au 291 287   -48 Au   335  
6 B1u 3144 3099   13 B1u   3086  
7 B1u 1189 1172   -32 B1u   1204  
8 B1u 1070 1054   -39 B1u   1093  
9 B2g 924 910   -84 B2g   994  
10 B2g 777 766   -35 B2g   801  
11 B2u 1439 1419   -29 B2u   1448  
12 B2u 1112 1096   -8 B2u   1104  
13 B2u 922 909   26 B2u   883  
14 B3g 1489 1468   -57 B3g   1525  
15 B3g 1297 1278   -12 B3g   1290  
16 B3g 638 629   -11 B3g   640  
17 B3u 889 877   -52 B3u   929  
18 B3u 152 149   -105 B3u   254  
The calculated vibrational frequencies were scaled by 0.9856

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.