return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2927 -32 A1 2959  
2 A1 2902 -28 A1 2930  
3 A1 1531 58 A1 1473  
4 A1 1474 13 A1 1461  
5 A1 1379 37 A1 1342  
6 A1 1028 -106 A1 1134  
7 A1 925 -93 A1 1018  
8 A1 809 -99 A1 908  
9 A2 2936 -64 A2 3000  
10 A2 1212 -71 A2 1283  
11 A2 1146 -39 A2 1185  
12 A2 815 -171 A2 986  
13 B1 2972 -35 B1 3007  
14 B1 2933 -7 B1 2940  
15 B1 1188 -37 B1 1225  
16 B1 1143 1 B1 1142  
17 B1 744 -92 B1 836  
18 B1 82 -8 B1 90  
19 B2 2895 -71 B2 2966  
20 B2 1503 -5 B2 1508  
21 B2 1302 -156 B2 1458  
22 B2 1260 -103 B2 1363  
23 B2 1054 -174 B2 1228  
24 B2 908 -28 B2 936  
The calculated vibrational frequencies were scaled by 0.8985

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.