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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3104 41 A1 3063  
2 A1 3074 31 A1 3043  
3 A1 1584 12 A1 1572  
4 A1 1424 10 A1 1414  
5 A1 1250 -33 A1 1283  
6 A1 1106 -54 A1 1160  
7 A1 1066 3 A1 1063  
8 A1 1014 50 A1 964  
9 A1 650 31 A1 619  
10 A2 972 36 A2 936  
11 A2 893 30 A2 863  
12 A2 764 13 A2 751  
13 A2 339 -82 A2 421  
14 B1 933   B1   760 reassinged to mode 15
15 B1 714 -46 B1 760 696 questionable
16 B1 332 -38 B1 370  
17 B2 3090 15 B2 3075  
18 B2 3071 28 B2 3043  
19 B2 1575 10 B2 1565  
20 B2 1369 -75 B2 1444  
21 B2 1244 5 B2 1239  
22 B2 1045 -7 B2 1052  
23 B2 1013 4 B2 1009  
24 B2 601 -63 B2 664  
The calculated vibrational frequencies were scaled by 0.9887

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.