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

Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3035 62 A 2973  
2 A 2963 63 A 2900  
3 A 1514        
4 A 1347 -40 A 1387  
5 A 1158 -44 A 1202  
6 A 1071 -72 A 1143  
7 A 956 -81 A 1037  
8 A 894 -62 A 956  
9 A 845 35 A 810  
10 A 687 -50 A 737  
11 A 344 -8 A 352  
12 B 3038 71 B 2967  
13 B 2958 64 B 2894  
14 B 1494 11 B 1483  
15 B 1292 -54 B 1346  
16 B 1139 -57 B 1196  
17 B 1061 -68 B 1129  
18 B 989 -89 B 1078  
19 B 821 -105 B 926  
20 B 633 -65 B 698  
21 B 159 -34 B 193  
The calculated vibrational frequencies were scaled by 0.9612

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.