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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry 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 0.936

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.