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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2973 14 A1 2959  
2 A1 2910 -20 A1 2930  
3 A1 1493 20 A1 1473  
4 A1 1436 -25 A1 1461  
5 A1 1335 -7 A1 1342  
6 A1 1026 -108 A1 1134  
7 A1 914 -104 A1 1018  
8 A1 779 -129 A1 908  
9 A2 2946 -54 A2 3000  
10 A2 1187 -96 A2 1283  
11 A2 1123 -62 A2 1185  
12 A2 809 -177 A2 986  
13 B1 3030 23 B1 3007  
14 B1 2946 6 B1 2940  
15 B1 1149 -76 B1 1225  
16 B1 1105 -37 B1 1142  
17 B1 738 -98 B1 836  
18 B1 52 -38 B1 90  
19 B2 2899 -67 B2 2966  
20 B2 1463 -45 B2 1508  
21 B2 1263 -195 B2 1458  
22 B2 1214 -149 B2 1363  
23 B2 1029 -199 B2 1228  
24 B2 923 -13 B2 936  
The calculated vibrational frequencies were scaled by 0.9584

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.