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Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

CCD/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 3344 3344   371 A   2973  
2 A 3227 3227   327 A   2900  
3 A 1654 1654           
4 A 1481 1481   94 A   1387  
5 A 1264 1264   62 A   1202  
6 A 1194 1194   51 A   1143  
7 A 1114 1114   77 A   1037  
8 A 1020 1020   64 A   956  
9 A 991 991   181 A   810  
10 A 742 742   5 A   737  
11 A 325 325   -27 A   352  
12 B 3346 3346   379 B   2967  
13 B 3224 3224   330 B   2894  
14 B 1642 1642   159 B   1483  
15 B 1399 1399   53 B   1346  
16 B 1271 1271   75 B   1196  
17 B 1180 1180   51 B   1129  
18 B 1122 1122   44 B   1078  
19 B 1047 1047   121 B   926  
20 B 705 705   7 B   698  
21 B 114 114   -79 B   193  
The calculated vibrational frequencies were scaled by 1

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.