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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2986 27 A1 2959  
2 A1 2929 -1 A1 2930  
3 A1 1496 23 A1 1473  
4 A1 1452 -9 A1 1461  
5 A1 1322 -20 A1 1342  
6 A1 988 -146 A1 1134  
7 A1 861 -157 A1 1018  
8 A1 774 -134 A1 908  
9 A2 2963 -37 A2 3000  
10 A2 1192 -91 A2 1283  
11 A2 1113 -72 A2 1185  
12 A2 815 -171 A2 986  
13 B1 3037 30 B1 3007  
14 B1 2960 20 B1 2940  
15 B1 1150 -75 B1 1225  
16 B1 1098 -44 B1 1142  
17 B1 750 -86 B1 836  
18 B1 50 -40 B1 90  
19 B2 2920 -46 B2 2966  
20 B2 1468 -40 B2 1508  
21 B2 1263 -195 B2 1458  
22 B2 1215 -148 B2 1363  
23 B2 958 -270 B2 1228  
24 B2 901 -35 B2 936  
The calculated vibrational frequencies were scaled by 0.9947

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.