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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2934 A1 2934  
2   -2892 A1 2892  
3   -1814 A1 1814  
4   -1470 A1 1470  
5   -1401 A1 1401  
6   -1291 A1 1291  
7   -1017 A1 1017  
8   -848 A1 848  
9   -667 A1 667  
10   -2979 A2 2979  
11   -1196 A2 1196  
12   -1163 A2 1163  
13   -909 A2 909  
14   -3005 B1 3005 B1 and B2 switched
15   -2979 B1 2979  
16   -1209 B1 1209  
17   -1073 B1 1073  
18   -734 B1 734  
19   -395 B1 395  
20   -63 B1 63  
21   -2934 B2 2934 B1 and B2 switched
22   -1401 B2 1401  
23   -1330 B2 1330  
24   -1243 B2 1243  
25   -1125 B2 1125  
26   -957 B2 957  
27   -457 B2 457  
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.