return to home page

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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 29 A1 3063  
2 A1 3068 25 A1 3043  
3 A1 1579 7 A1 1572  
4 A1 1426 12 A1 1414  
5 A1 1247 -36 A1 1283  
6 A1 1115 -45 A1 1160  
7 A1 1067 4 A1 1063  
8 A1 1009 45 A1 964  
9 A1 651 32 A1 619  
10 A2 962 26 A2 936  
11 A2 891 28 A2 863  
12 A2 739 -12 A2 751  
13 A2 335 -86 A2 421  
14 B1 931   B1   760 reassinged to mode 15
15 B1 715 -45 B1 760 696 questionable
16 B1 333 -37 B1 370  
17 B2 3080 5 B2 3075  
18 B2 3064 21 B2 3043  
19 B2 1570 5 B2 1565  
20 B2 1373 -71 B2 1444  
21 B2 1252 13 B2 1239  
22 B2 1046 -6 B2 1052  
23 B2 1006 -3 B2 1009  
24 B2 601 -63 B2 664  
The calculated vibrational frequencies were scaled by 0.9839

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.