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

QCISD/3-21G

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 3221 3122   112 Ag   3010  
2 Ag 1288 1248   -167 Ag   1415  
3 Ag 908 880   -129 Ag   1009  
4 Ag 739 716   -20 Ag   736  
5 Au 323 313   -22 Au   335  
6 B1u 3219 3119   33 B1u   3086  
7 B1u 1156 1120   -84 B1u   1204  
8 B1u 1034 1003   -90 B1u   1093  
9 B2g 997 966   -28 B2g   994  
10 B2g 791 767   -34 B2g   801  
11 B2u 1438 1394   -54 B2u   1448  
12 B2u 1015 984   -120 B2u   1104  
13 B2u 428 415   -468 B2u   883  
14 B3g 1439 1395   -130 B3g   1525  
15 B3g 1301 1261   -29 B3g   1290  
16 B3g 623 604   -36 B3g   640  
17 B3u 941 912   -17 B3u   929  
18 B3u 275 267   13 B3u   254  
The calculated vibrational frequencies were scaled by 0.9692

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.