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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2981 22 A1 2959  
2 A1 2919 -11 A1 2930  
3 A1 1502 29 A1 1473  
4 A1 1453 -8 A1 1461  
5 A1 1335 -7 A1 1342  
6 A1 993 -141 A1 1134  
7 A1 863 -155 A1 1018  
8 A1 783 -125 A1 908  
9 A2 2946 -54 A2 3000  
10 A2 1202 -81 A2 1283  
11 A2 1121 -64 A2 1185  
12 A2 827 -159 A2 986  
13 B1 3030 23 B1 3007  
14 B1 2945 5 B1 2940  
15 B1 1157 -68 B1 1225  
16 B1 1106 -36 B1 1142  
17 B1 752 -84 B1 836  
18 B1 91 1 B1 90  
19 B2 2908 -58 B2 2966  
20 B2 1473 -35 B2 1508  
21 B2 1273 -185 B2 1458  
22 B2 1227 -136 B2 1363  
23 B2 957 -271 B2 1228  
24 B2 905 -31 B2 936  
The calculated vibrational frequencies were scaled by 0.9961

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.