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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

MP2/CEP-121G

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 3162 3086   113 A   2973  
2 A 3048 2975   75 A   2900  
3 A 1517 1481           
4 A 1396 1363   -24 A   1387  
5 A 1157 1129   -73 A   1202  
6 A 1101 1074   -69 A   1143  
7 A 944 922   -115 A   1037  
8 A 848 827   -129 A   956  
9 A 722 704   -106 A   810  
10 A 667 651   -86 A   737  
11 A 327 320   -32 A   352  
12 B 3163 3087   120 B   2967  
13 B 3045 2972   78 B   2894  
14 B 1508 1472   -11 B   1483  
15 B 1359 1326   -20 B   1346  
16 B 1146 1118   -78 B   1196  
17 B 1098 1071   -58 B   1129  
18 B 997 973   -105 B   1078  
19 B 834 814   -112 B   926  
20 B 625 610   -88 B   698  
21 B 143 140   -53 B   193  
The calculated vibrational frequencies were scaled by 0.976

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.