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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

MP2/LANL2DZ

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 3209 3090   117 A   2973  
2 A 3102 2987   87 A   2900  
3 A 1532 1475           
4 A 1381 1330   -57 A   1387  
5 A 1160 1117   -85 A   1202  
6 A 1099 1058   -85 A   1143  
7 A 940 906   -131 A   1037  
8 A 840 809   -147 A   956  
9 A 721 694   -116 A   810  
10 A 671 646   -91 A   737  
11 A 320 308   -44 A   352  
12 B 3211 3092   125 B   2967  
13 B 3099 2984   90 B   2894  
14 B 1524 1468   -15 B   1483  
15 B 1350 1300   -46 B   1346  
16 B 1150 1108   -88 B   1196  
17 B 1099 1059   -70 B   1129  
18 B 995 958   -120 B   1078  
19 B 823 793   -133 B   926  
20 B 628 605   -93 B   698  
21 B 152 146   -47 B   193  
The calculated vibrational frequencies were scaled by 0.9631

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.