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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 3075 3051   78 A   2973  
2 A 2997 2975   75 A   2900  
3 A 1500 1488           
4 A 1348 1338   -49 A   1387  
5 A 1141 1132   -70 A   1202  
6 A 1070 1062   -81 A   1143  
7 A 911 904   -133 A   1037  
8 A 806 800   -156 A   956  
9 A 713 707   -103 A   810  
10 A 638 633   -104 A   737  
11 A 343 340   -12 A   352  
12 B 3076 3053   86 B   2967  
13 B 2992 2970   76 B   2894  
14 B 1489 1477   -6 B   1483  
15 B 1307 1298   -48 B   1346  
16 B 1134 1125   -71 B   1196  
17 B 1065 1057   -72 B   1129  
18 B 937 929   -149 B   1078  
19 B 765 760   -166 B   926  
20 B 616 612   -86 B   698  
21 B 148 147   -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.