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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

PBEPBE/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3094 31 A1 3063  
2 A1 3066 23 A1 3043  
3 A1 1550 -22 A1 1572  
4 A1 1421 7 A1 1414  
5 A1 1163 -120 A1 1283  
6 A1 1125 -35 A1 1160  
7 A1 1052 -11 A1 1063  
8 A1 972 8 A1 964  
9 A1 653 34 A1 619  
10 A2 959 23 A2 936  
11 A2 896 33 A2 863  
12 A2 738 -13 A2 751  
13 A2 342 -79 A2 421  
14 B1 926   B1   760 reassinged to mode 15
15 B1 720 -40 B1 760 696 questionable
16 B1 338 -32 B1 370  
17 B2 3080 5 B2 3075  
18 B2 3061 18 B2 3043  
19 B2 1542 -23 B2 1565  
20 B2 1378 -66 B2 1444  
21 B2 1258 19 B2 1239  
22 B2 1043 -9 B2 1052  
23 B2 1013 4 B2 1009  
24 B2 605 -59 B2 664  
The calculated vibrational frequencies were scaled by 0.9896

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.