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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 51 A1 3063  
2 A1 3073 30 A1 3043  
3 A1 1475 -97 A1 1572  
4 A1 1325 -89 A1 1414  
5 A1 1099 -184 A1 1283  
6 A1 1019 -141 A1 1160  
7 A1 924 -139 A1 1063  
8 A1 802 -162 A1 964  
9 A1 592 -27 A1 619  
10 A2 922 -14 A2 936  
11 A2 840 -23 A2 863  
12 A2 664 -87 A2 751  
13 A2 305 -116 A2 421  
14 B1 874   B1   760 reassinged to mode 15
15 B1 678 -82 B1 760 696 questionable
16 B1 296 -74 B1 370  
17 B2 3100 25 B2 3075  
18 B2 3070 27 B2 3043  
19 B2 1460 -105 B2 1565  
20 B2 1316 -128 B2 1444  
21 B2 1147 -92 B2 1239  
22 B2 979 -73 B2 1052  
23 B2 943 -66 B2 1009  
24 B2 563 -101 B2 664  
The calculated vibrational frequencies were scaled by 0.9252

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.