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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2981 22 A1 2959  
2 A1 2966 36 A1 2930  
3 A1 1507 34 A1 1473  
4 A1 1477 16 A1 1461  
5 A1 1317 -25 A1 1342  
6 A1 963 -171 A1 1134  
7 A1 791 -227 A1 1018  
8 A1 727 -181 A1 908  
9 A2 3043 43 A2 3000  
10 A2 1212 -71 A2 1283  
11 A2 1067 -118 A2 1185  
12 A2 844 -142 A2 986  
13 B1 3061 54 B1 3007  
14 B1 3033 93 B1 2940  
15 B1 1170 -55 B1 1225  
16 B1 1051 -91 B1 1142  
17 B1 774 -62 B1 836  
18 B1 40 -50 B1 90  
19 B2 2965 -1 B2 2966  
20 B2 1486 -22 B2 1508  
21 B2 1263 -195 B2 1458  
22 B2 1253 -110 B2 1363  
23 B2 933 -295 B2 1228  
24 B2 863 -73 B2 936  
The calculated vibrational frequencies were scaled by 0.9653

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.