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

HF/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 3459 3133   123 Ag   3010  
2 Ag 1537 1392   -23 Ag   1415  
3 Ag 1084 981   -28 Ag   1009  
4 Ag 824 746   10 Ag   736  
5 Au 448 406   71 Au   335  
6 B1u 3456 3130   44 B1u   3086  
7 B1u 1306 1182   -22 B1u   1204  
8 B1u 1149 1041   -52 B1u   1093  
9 B2g 1137 1030   36 B2g   994  
10 B2g 901 816   15 B2g   801  
11 B2u 1564 1417   -31 B2u   1448  
12 B2u 1180 1069   -35 B2u   1104  
13 B2u 698 632   -251 B2u   883  
14 B3g 1645 1490   -35 B3g   1525  
15 B3g 1440 1304   14 B3g   1290  
16 B3g 689 624   -16 B3g   640  
17 B3u 1073 972   43 B3u   929  
18 B3u 431 390   136 B3u   254  
The calculated vibrational frequencies were scaled by 0.9056

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.