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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

BLYP/6-31G

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3051 78 A 2973  
2 A 2975 75 A 2900  
3 A 1488        
4 A 1338 -49 A 1387  
5 A 1132 -70 A 1202  
6 A 1062 -81 A 1143  
7 A 904 -133 A 1037  
8 A 800 -156 A 956  
9 A 707 -103 A 810  
10 A 633 -104 A 737  
11 A 340 -12 A 352  
12 B 3053 86 B 2967  
13 B 2970 76 B 2894  
14 B 1477 -6 B 1483  
15 B 1298 -48 B 1346  
16 B 1125 -71 B 1196  
17 B 1057 -72 B 1129  
18 B 929 -149 B 1078  
19 B 760 -166 B 926  
20 B 612 -86 B 698  
21 B 147 -46 B 193  
The calculated vibrational frequencies were scaled by 0.9924

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.