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Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/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       -3063 A1   3063  
2       -3043 A1   3043  
3       -1572 A1   1572  
4       -1414 A1   1414  
5       -1283 A1   1283  
6       -1160 A1   1160  
7       -1063 A1   1063  
8       -964 A1   964  
9       -619 A1   619  
10       -936 A2   936  
11       -863 A2   863  
12       -751 A2   751  
13       -421 A2   421  
14        B1     760 reassinged to mode 15
15       -760 B1   760 696 questionable
16       -370 B1   370  
17       -3075 B2   3075  
18       -3043 B2   3043  
19       -1565 B2   1565  
20       -1444 B2   1444  
21       -1239 B2   1239  
22       -1052 B2   1052  
23       -1009 B2   1009  
24       -664 B2   664  
The calculated vibrational frequencies were scaled by 0.9813

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.