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

BLYP/6-31G

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 3185 3161   151 Ag   3010  
2 Ag 1265 1255   -160 Ag   1415  
3 Ag 919 912   -97 Ag   1009  
4 Ag 718 713   -23 Ag   736  
5 Au 290 287   -48 Au   335  
6 B1u 3183 3159   73 B1u   3086  
7 B1u 1133 1124   -80 B1u   1204  
8 B1u 1011 1003   -90 B1u   1093  
9 B2g 963 956   -38 B2g   994  
10 B2g 779 773   -28 B2g   801  
11 B2u 1403 1392   -56 B2u   1448  
12 B2u 1041 1033   -71 B2u   1104  
13 B2u 763 757   -126 B2u   883  
14 B3g 1408 1398   -127 B3g   1525  
15 B3g 1266 1256   -34 B3g   1290  
16 B3g 624 619   -21 B3g   640  
17 B3u 902 895   -34 B3u   929  
18 B3u 131 130   -124 B3u   254  
The calculated vibrational frequencies were scaled by 0.9924

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.