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

PBEPBE/cc-pVTZ

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 3112 3091   81 Ag   3010  
2 Ag 1400 1390   -25 Ag   1415  
3 Ag 1011 1004   -5 Ag   1009  
4 Ag 729 724   -12 Ag   736  
5 Au 289 287   -48 Au   335  
6 B1u 3111 3090   4 B1u   3086  
7 B1u 1188 1180   -24 B1u   1204  
8 B1u 1064 1057   -36 B1u   1093  
9 B2g 971 964   -30 B2g   994  
10 B2g 813 807   6 B2g   801  
11 B2u 1421 1411   -37 B2u   1448  
12 B2u 1116 1108   4 B2u   1104  
13 B2u 956 950   67 B2u   883  
14 B3g 1493 1482   -43 B3g   1525  
15 B3g 1280 1271   -19 B3g   1290  
16 B3g 629 625   -15 B3g   640  
17 B3u 897 891   -38 B3u   929  
18 B3u 119 118   -136 B3u   254  
The calculated vibrational frequencies were scaled by 0.9931

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.