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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

BLYP/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3041 3022   49 A   2973  
2 A 2973 2953   53 A   2900  
3 A 1533 1523           
4 A 1348 1339   -48 A   1387  
5 A 1146 1138   -64 A   1202  
6 A 1065 1058   -85 A   1143  
7 A 918 912   -125 A   1037  
8 A 823 818   -138 A   956  
9 A 803 798   -12 A   810  
10 A 671 667   -70 A   737  
11 A 347 344   -8 A   352  
12 B 3043 3023   56 B   2967  
13 B 2967 2947   53 B   2894  
14 B 1513 1503   20 B   1483  
15 B 1288 1280   -66 B   1346  
16 B 1126 1118   -78 B   1196  
17 B 1054 1047   -82 B   1129  
18 B 938 932   -146 B   1078  
19 B 761 756   -170 B   926  
20 B 612 608   -90 B   698  
21 B 149 148   -45 B   193  
The calculated vibrational frequencies were scaled by 0.9935

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.