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Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

LSDA/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       -3055 Ag   3055  
2       -1580 Ag   1580  
3       -1233 Ag   1233  
4       -1016 Ag   1016  
5       -602 Ag   602  
6       -960 Au   960  
7       -350 Au   350  
8       -927 B1g   927  
9       -3012 B1u   3012  
10       -1483 B1u   1483  
11       -1130 B1u   1130  
12       -1018 B1u   1018  
13       -983 B2g   983  
14       -756 B2g   756  
15       -3069 B2u   3069  
16       -1411 B2u   1411  
17       -1149 B2u   1149  
18       -1063 B2u   1063  
19       -3040 B3g   3040  
20       -1525 B3g   1525  
21       -1346 B3g   1346  
22       -704 B3g   704  
23       -785 B3u   785  
24       -418 B3u   418  
The calculated vibrational frequencies were scaled by 0.982

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.