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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H4O3 (trioxolane124)

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2995 22 A 2973  
2 A 2913 13 A 2900  
3 A 1485        
4 A 1379 -8 A 1387  
5 A 1187 -15 A 1202  
6 A 1110 -33 A 1143  
7 A 1039 2 A 1037  
8 A 962 6 A 956  
9 A 866 56 A 810  
10 A 728 -9 A 737  
11 A 367 15 A 352  
12 B 2995 28 B 2967  
13 B 2910 16 B 2894  
14 B 1472 -11 B 1483  
15 B 1316 -30 B 1346  
16 B 1178 -18 B 1196  
17 B 1101 -28 B 1129  
18 B 1089 11 B 1078  
19 B 945 19 B 926  
20 B 688 -10 B 698  
21 B 161 -32 B 193  
The calculated vibrational frequencies were scaled by 0.9493

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.