return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2981 22 A1 2959  
2 A1 2959 29 A1 2930  
3 A1 1518 45 A1 1473  
4 A1 1478 17 A1 1461  
5 A1 1320 -22 A1 1342  
6 A1 983 -151 A1 1134  
7 A1 833 -185 A1 1018  
8 A1 768 -140 A1 908  
9 A2 3004 4 A2 3000  
10 A2 1212 -71 A2 1283  
11 A2 1089 -96 A2 1185  
12 A2 839 -147 A2 986  
13 B1 3037 30 B1 3007  
14 B1 3001 61 B1 2940  
15 B1 1172 -53 B1 1225  
16 B1 1076 -66 B1 1142  
17 B1 760 -76 B1 836  
18 B1 84 -6 B1 90  
19 B2 2950 -16 B2 2966  
20 B2 1495 -13 B2 1508  
21 B2 1271 -187 B2 1458  
22 B2 1246 -117 B2 1363  
23 B2 941 -287 B2 1228  
24 B2 891 -45 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.