return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 31 A1 2959  
2 A1 2956 26 A1 2930  
3 A1 1536 63 A1 1473  
4 A1 1477 16 A1 1461  
5 A1 1314 -28 A1 1342  
6 A1 963 -171 A1 1134  
7 A1 826 -192 A1 1018  
8 A1 774 -134 A1 908  
9 A2 2996 -4 A2 3000  
10 A2 1224 -59 A2 1283  
11 A2 1088 -97 A2 1185  
12 A2 845 -141 A2 986  
13 B1 3047 40 B1 3007  
14 B1 2995 55 B1 2940  
15 B1 1166 -59 B1 1225  
16 B1 1053 -89 B1 1142  
17 B1 739 -97 B1 836  
18 B1 99 9 B1 90  
19 B2 2946 -20 B2 2966  
20 B2 1507 -1 B2 1508  
21 B2 1259 -199 B2 1458  
22 B2 1230 -133 B2 1363  
23 B2 934 -294 B2 1228  
24 B2 879 -57 B2 936  
The calculated vibrational frequencies were scaled by 0.962

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.