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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2966 7 A1 2959  
2 A1 2919 -11 A1 2930  
3 A1 1505 32 A1 1473  
4 A1 1456 -5 A1 1461  
5 A1 1345 3 A1 1342  
6 A1 1001 -133 A1 1134  
7 A1 888 -130 A1 1018  
8 A1 780 -128 A1 908  
9 A2 2958 -42 A2 3000  
10 A2 1195 -88 A2 1283  
11 A2 1121 -64 A2 1185  
12 A2 808 -178 A2 986  
13 B1 3021 14 B1 3007  
14 B1 2956 16 B1 2940  
15 B1 1153 -72 B1 1225  
16 B1 1109 -33 B1 1142  
17 B1 736 -100 B1 836  
18 B1 69 -21 B1 90  
19 B2 2910 -56 B2 2966  
20 B2 1476 -32 B2 1508  
21 B2 1275 -183 B2 1458  
22 B2 1225 -138 B2 1363  
23 B2 992 -236 B2 1228  
24 B2 904 -32 B2 936  
The calculated vibrational frequencies were scaled by 0.9694

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.