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

Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3028 55 A 2973  
2 A 2958 58 A 2900  
3 A 1520        
4 A 1348 -39 A 1387  
5 A 1153 -49 A 1202  
6 A 1070 -73 A 1143  
7 A 943 -94 A 1037  
8 A 878 -78 A 956  
9 A 832 22 A 810  
10 A 683 -54 A 737  
11 A 336 -16 A 352  
12 B 3030 63 B 2967  
13 B 2953 59 B 2894  
14 B 1501 18 B 1483  
15 B 1291 -55 B 1346  
16 B 1134 -62 B 1196  
17 B 1060 -69 B 1129  
18 B 975 -103 B 1078  
19 B 804 -122 B 926  
20 B 629 -69 B 698  
21 B 158 -35 B 193  
The calculated vibrational frequencies were scaled by 0.962

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.