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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 58 A1 3063  
2 A1 3096 53 A1 3043  
3 A1 1498 -74 A1 1572  
4 A1 1365 -49 A1 1414  
5 A1 1148 -135 A1 1283  
6 A1 1099 -61 A1 1160  
7 A1 987 -76 A1 1063  
8 A1 822 -142 A1 964  
9 A1 635 16 A1 619  
10 A2 869 -67 A2 936  
11 A2 818 -45 A2 863  
12 A2 707 -44 A2 751  
13 A2 341 -80 A2 421  
14 B1 853   B1   760 reassinged to mode 15
15 B1 704 -56 B1 760 696 questionable
16 B1 348 -22 B1 370  
17 B2 3108 33 B2 3075  
18 B2 3081 38 B2 3043  
19 B2 1475 -90 B2 1565  
20 B2 1361 -83 B2 1444  
21 B2 1215 -24 B2 1239  
22 B2 1036 -16 B2 1052  
23 B2 985 -24 B2 1009  
24 B2 593 -71 B2 664  
The calculated vibrational frequencies were scaled by 0.9653

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.