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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2959 A1 2959  
2   -2930 A1 2930  
3   -1473 A1 1473  
4   -1461 A1 1461  
5   -1342 A1 1342  
6   -1134 A1 1134  
7   -1018 A1 1018  
8   -908 A1 908  
9   -3000 A2 3000  
10   -1283 A2 1283  
11   -1185 A2 1185  
12   -986 A2 986  
13   -3007 B1 3007  
14   -2940 B1 2940  
15   -1225 B1 1225  
16   -1142 B1 1142  
17   -836 B1 836  
18   -90 B1 90  
19   -2966 B2 2966  
20   -1508 B2 1508  
21   -1458 B2 1458  
22   -1363 B2 1363  
23   -1228 B2 1228  
24   -936 B2 936  
The calculated vibrational frequencies were scaled by 0.974

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.