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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3091 28 A1 3063  
2 A1 3055 12 A1 3043  
3 A1 1491 -81 A1 1572  
4 A1 1338 -76 A1 1414  
5 A1 1080 -203 A1 1283  
6 A1 1026 -134 A1 1160  
7 A1 965 -98 A1 1063  
8 A1 876 -88 A1 964  
9 A1 593 -26 A1 619  
10 A2 937 1 A2 936  
11 A2 851 -12 A2 863  
12 A2 679 -72 A2 751  
13 A2 317 -104 A2 421  
14 B1 889   B1   760 reassinged to mode 15
15 B1 686 -74 B1 760 696 questionable
16 B1 317 -53 B1 370  
17 B2 3077 2 B2 3075  
18 B2 3051 8 B2 3043  
19 B2 1486 -79 B2 1565  
20 B2 1310 -134 B2 1444  
21 B2 1161 -78 B2 1239  
22 B2 991 -61 B2 1052  
23 B2 936 -73 B2 1009  
24 B2 558 -106 B2 664  
The calculated vibrational frequencies were scaled by 0.883

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.