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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 25 A1 3063  
2 A1 3055 12 A1 3043  
3 A1 1581 9 A1 1572  
4 A1 1430 16 A1 1414  
5 A1 1231 -52 A1 1283  
6 A1 1117 -43 A1 1160  
7 A1 1071 8 A1 1063  
8 A1 1015 51 A1 964  
9 A1 656 37 A1 619  
10 A2 982 46 A2 936  
11 A2 901 38 A2 863  
12 A2 769 18 A2 751  
13 A2 341 -80 A2 421  
14 B1 945   B1   760 reassinged to mode 15
15 B1 721 -39 B1 760 696 questionable
16 B1 333 -37 B1 370  
17 B2 3074 -1 B2 3075  
18 B2 3052 9 B2 3043  
19 B2 1573 8 B2 1565  
20 B2 1383 -61 B2 1444  
21 B2 1257 18 B2 1239  
22 B2 1052 -0 B2 1052  
23 B2 1024 15 B2 1009  
24 B2 608 -56 B2 664  
The calculated vibrational frequencies were scaled by 0.9885

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.