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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

MP2/6-31G

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 3217 3078   105 A   2973  
2 A 3124 2989   89 A   2900  
3 A 1575 1507           
4 A 1411 1350   -37 A   1387  
5 A 1190 1139   -63 A   1202  
6 A 1119 1070   -73 A   1143  
7 A 954 913   -124 A   1037  
8 A 859 822   -134 A   956  
9 A 710 680   -130 A   810  
10 A 670 641   -96 A   737  
11 A 333 319   -33 A   352  
12 B 3219 3080   113 B   2967  
13 B 3121 2986   92 B   2894  
14 B 1565 1498   15 B   1483  
15 B 1372 1313   -33 B   1346  
16 B 1178 1127   -69 B   1196  
17 B 1118 1070   -59 B   1129  
18 B 1004 961   -117 B   1078  
19 B 838 802   -124 B   926  
20 B 634 607   -91 B   698  
21 B 155 149   -44 B   193  
The calculated vibrational frequencies were scaled by 0.9568

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.