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

BLYP/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 Ag 3104 3109   99 Ag   3010  
2 Ag 1365 1367   -48 Ag   1415  
3 Ag 985 987   -22 Ag   1009  
4 Ag 726 727   -9 Ag   736  
5 Au 291 292   -43 Au   335  
6 B1u 3102 3107   21 B1u   3086  
7 B1u 1166 1168   -36 B1u   1204  
8 B1u 1058 1059   -34 B1u   1093  
9 B2g 956 958   -36 B2g   994  
10 B2g 797 798   -3 B2g   801  
11 B2u 1405 1408   -40 B2u   1448  
12 B2u 1099 1101   -3 B2u   1104  
13 B2u 916 917   34 B2u   883  
14 B3g 1471 1474   -51 B3g   1525  
15 B3g 1267 1269   -21 B3g   1290  
16 B3g 625 626   -14 B3g   640  
17 B3u 885 886   -43 B3u   929  
18 B3u 163 163   -91 B3u   254  
The calculated vibrational frequencies were scaled by 1.0016

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.