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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 3008 2985   12 A   2973  
2 A 2929 2907   7 A   2900  
3 A 1496 1485           
4 A 1381 1370   -17 A   1387  
5 A 1175 1166   -36 A   1202  
6 A 1108 1099   -44 A   1143  
7 A 980 973   -64 A   1037  
8 A 900 893   -63 A   956  
9 A 763 757   -53 A   810  
10 A 697 692   -45 A   737  
11 A 368 365   13 A   352  
12 B 3007 2984   17 B   2967  
13 B 2926 2903   9 B   2894  
14 B 1484 1472   -11 B   1483  
15 B 1325 1314   -32 B   1346  
16 B 1168 1159   -37 B   1196  
17 B 1100 1092   -37 B   1129  
18 B 1027 1019   -59 B   1078  
19 B 867 860   -66 B   926  
20 B 668 663   -35 B   698  
21 B 156 155   -38 B   193  
The calculated vibrational frequencies were scaled by 0.9923

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.