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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3074 11 A1 3063  
2 A1 3055 12 A1 3043  
3 A1 1530 -42 A1 1572  
4 A1 1408 -6 A1 1414  
5 A1 1234 -49 A1 1283  
6 A1 1119 -41 A1 1160  
7 A1 1040 -23 A1 1063  
8 A1 948 -16 A1 964  
9 A1 640 21 A1 619  
10 A2 885 -51 A2 936  
11 A2 871 8 A2 863  
12 A2 653 -98 A2 751  
13 A2 335 -86 A2 421  
14 B1 891   B1   760 reassinged to mode 15
15 B1 715 -45 B1 760 696 questionable
16 B1 350 -20 B1 370  
17 B2 3064 -11 B2 3075  
18 B2 3049 6 B2 3043  
19 B2 1528 -37 B2 1565  
20 B2 1360 -84 B2 1444  
21 B2 1239 0 B2 1239  
22 B2 1031 -21 B2 1052  
23 B2 1006 -3 B2 1009  
24 B2 591 -73 B2 664  
The calculated vibrational frequencies were scaled by 0.9471

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.