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/Def2TZVPP

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 3117 3080   70 Ag   3010  
2 Ag 1406 1389   -26 Ag   1415  
3 Ag 1014 1002   -7 Ag   1009  
4 Ag 729 720   -16 Ag   736  
5 Au 290 286   -49 Au   335  
6 B1u 3116 3079   -7 B1u   3086  
7 B1u 1190 1176   -28 B1u   1204  
8 B1u 1065 1052   -41 B1u   1093  
9 B2g 968 956   -38 B2g   994  
10 B2g 812 802   1 B2g   801  
11 B2u 1423 1406   -42 B2u   1448  
12 B2u 1117 1104   -0 B2u   1104  
13 B2u 965 953   70 B2u   883  
14 B3g 1494 1476   -49 B3g   1525  
15 B3g 1281 1266   -24 B3g   1290  
16 B3g 629 621   -19 B3g   640  
17 B3u 896 885   -44 B3u   929  
18 B3u 118 116   -138 B3u   254  
The calculated vibrational frequencies were scaled by 0.9879

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.