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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

BLYP/6-31G*

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 3020 2995   22 A   2973  
2 A 2943 2920   20 A   2900  
3 A 1510 1498           
4 A 1388 1377   -10 A   1387  
5 A 1180 1171   -31 A   1202  
6 A 1113 1104   -39 A   1143  
7 A 982 974   -63 A   1037  
8 A 903 895   -61 A   956  
9 A 763 756   -54 A   810  
10 A 697 692   -45 A   737  
11 A 368 365   13 A   352  
12 B 3019 2994   27 B   2967  
13 B 2940 2916   22 B   2894  
14 B 1497 1485   2 B   1483  
15 B 1330 1319   -27 B   1346  
16 B 1173 1164   -32 B   1196  
17 B 1105 1096   -33 B   1129  
18 B 1030 1021   -57 B   1078  
19 B 869 862   -64 B   926  
20 B 669 663   -35 B   698  
21 B 156 154   -39 B   193  
The calculated vibrational frequencies were scaled by 0.9919

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.