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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

PBEPBE/STO-3G

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 3249 2969   -4 A   2973  
2 A 3108 2839   -61 A   2900  
3 A 1598 1460           
4 A 1411 1289   -98 A   1387  
5 A 1216 1111   -91 A   1202  
6 A 1116 1020   -123 A   1143  
7 A 1051 960   -77 A   1037  
8 A 992 906   -50 A   956  
9 A 918 839   29 A   810  
10 A 710 649   -88 A   737  
11 A 345 315   -37 A   352  
12 B 3251 2970   3 B   2967  
13 B 3103 2835   -59 B   2894  
14 B 1582 1446   -37 B   1483  
15 B 1313 1200   -146 B   1346  
16 B 1197 1093   -103 B   1196  
17 B 1083 989   -140 B   1129  
18 B 1050 959   -119 B   1078  
19 B 907 829   -97 B   926  
20 B 656 600   -98 B   698  
21 B 65 59   -134 B   193  
The calculated vibrational frequencies were scaled by 0.9136

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.