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)

PBEPBE/6-31+G**

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 3146 3110   100 Ag   3010  
2 Ag 1413 1397   -18 Ag   1415  
3 Ag 1011 999   -10 Ag   1009  
4 Ag 731 722   -14 Ag   736  
5 Au 276 273   -62 Au   335  
6 B1u 3145 3109   23 B1u   3086  
7 B1u 1187 1174   -30 B1u   1204  
8 B1u 1060 1048   -45 B1u   1093  
9 B2g 954 943   -51 B2g   994  
10 B2g 791 782   -19 B2g   801  
11 B2u 1422 1406   -42 B2u   1448  
12 B2u 1119 1106   2 B2u   1104  
13 B2u 983 972   89 B2u   883  
14 B3g 1497 1480   -45 B3g   1525  
15 B3g 1280 1266   -24 B3g   1290  
16 B3g 625 618   -22 B3g   640  
17 B3u 889 879   -50 B3u   929  
18 B3u 124 122   -132 B3u   254  
The calculated vibrational frequencies were scaled by 0.9886

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.