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

PBEPBE/6-31G

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 3202 3158   148 Ag   3010  
2 Ag 1299 1281   -134 Ag   1415  
3 Ag 946 933   -76 Ag   1009  
4 Ag 725 715   -21 Ag   736  
5 Au 276 272   -63 Au   335  
6 B1u 3200 3156   70 B1u   3086  
7 B1u 1147 1131   -73 B1u   1204  
8 B1u 1021 1006   -87 B1u   1093  
9 B2g 969 956   -38 B2g   994  
10 B2g 790 779   -22 B2g   801  
11 B2u 1404 1385   -63 B2u   1448  
12 B2u 1068 1053   -51 B2u   1104  
13 B2u 819 808   -75 B2u   883  
14 B3g 1426 1406   -119 B3g   1525  
15 B3g 1278 1260   -30 B3g   1290  
16 B3g 624 615   -25 B3g   640  
17 B3u 909 896   -33 B3u   929  
18 B3u 78 77   -177 B3u   254  
The calculated vibrational frequencies were scaled by 0.9862

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.