return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

CISD/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 3342 3146   136 Ag   3010  
2 Ag 1404 1322   -93 Ag   1415  
3 Ag 1002 943   -66 Ag   1009  
4 Ag 781 735   -1 Ag   736  
5 Au 385 363   28 Au   335  
6 B1u 3339 3143   57 B1u   3086  
7 B1u 1227 1155   -49 B1u   1204  
8 B1u 1096 1031   -62 B1u   1093  
9 B2g 1058 996   2 B2g   994  
10 B2g 843 794   -7 B2g   801  
11 B2u 1494 1407   -41 B2u   1448  
12 B2u 1101 1036   -68 B2u   1104  
13 B2u 586 551   -332 B2u   883  
14 B3g 1532 1442   -83 B3g   1525  
15 B3g 1377 1296   6 B3g   1290  
16 B3g 656 617   -23 B3g   640  
17 B3u 1000 941   12 B3u   929  
18 B3u 358 337   83 B3u   254  
The calculated vibrational frequencies were scaled by 0.9413

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.