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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2968 9 A1 2959  
2 A1 2909 -21 A1 2930  
3 A1 1501 28 A1 1473  
4 A1 1447 -14 A1 1461  
5 A1 1338 -4 A1 1342  
6 A1 1012 -122 A1 1134  
7 A1 896 -122 A1 1018  
8 A1 783 -125 A1 908  
9 A2 2942 -58 A2 3000  
10 A2 1191 -92 A2 1283  
11 A2 1122 -63 A2 1185  
12 A2 811 -175 A2 986  
13 B1 3020 13 B1 3007  
14 B1 2941 1 B1 2940  
15 B1 1153 -72 B1 1225  
16 B1 1107 -35 B1 1142  
17 B1 740 -96 B1 836  
18 B1 63 -27 B1 90  
19 B2 2898 -68 B2 2966  
20 B2 1471 -37 B2 1508  
21 B2 1266 -192 B2 1458  
22 B2 1220 -143 B2 1363  
23 B2 1005 -223 B2 1228  
24 B2 911 -25 B2 936  
The calculated vibrational frequencies were scaled by 0.9608

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.