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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2940 -19 A1 2959  
2 A1 2914 -16 A1 2930  
3 A1 1511 38 A1 1473  
4 A1 1459 -2 A1 1461  
5 A1 1368 26 A1 1342  
6 A1 1024 -110 A1 1134  
7 A1 925 -93 A1 1018  
8 A1 802 -106 A1 908  
9 A2 2953 -47 A2 3000  
10 A2 1200 -83 A2 1283  
11 A2 1130 -55 A2 1185  
12 A2 795 -191 A2 986  
13 B1 2992 -15 B1 3007  
14 B1 2950 10 B1 2940  
15 B1 1168 -57 B1 1225  
16 B1 1122 -20 B1 1142  
17 B1 723 -113 B1 836  
18 B1 82 -7 B1 90  
19 B2 2908 -58 B2 2966  
20 B2 1482 -26 B2 1508  
21 B2 1291 -167 B2 1458  
22 B2 1242 -121 B2 1363  
23 B2 1054 -174 B2 1228  
24 B2 907 -29 B2 936  
The calculated vibrational frequencies were scaled by 0.898

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.