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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3090 27 A1 3063  
2 A1 3056 13 A1 3043  
3 A1 1572 0 A1 1572  
4 A1 1423 9 A1 1414  
5 A1 1248 -35 A1 1283  
6 A1 1112 -48 A1 1160  
7 A1 1068 5 A1 1063  
8 A1 1012 48 A1 964  
9 A1 648 29 A1 619  
10 A2 973 37 A2 936  
11 A2 903 40 A2 863  
12 A2 763 12 A2 751  
13 A2 338 -83 A2 421  
14 B1 937   B1   760 reassinged to mode 15
15 B1 725 -35 B1 760 696 questionable
16 B1 331 -39 B1 370  
17 B2 3076 1 B2 3075  
18 B2 3052 9 B2 3043  
19 B2 1564 -1 B2 1565  
20 B2 1370 -74 B2 1444  
21 B2 1251 12 B2 1239  
22 B2 1045 -7 B2 1052  
23 B2 1011 2 B2 1009  
24 B2 597 -67 B2 664  
The calculated vibrational frequencies were scaled by 0.984

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.