return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2931 -28 A1 2959  
2 A1 2902 -28 A1 2930  
3 A1 1503 30 A1 1473  
4 A1 1445 -16 A1 1461  
5 A1 1368 26 A1 1342  
6 A1 1034 -100 A1 1134  
7 A1 930 -88 A1 1018  
8 A1 821 -87 A1 908  
9 A2 2940 -60 A2 3000  
10 A2 1202 -81 A2 1283  
11 A2 1139 -46 A2 1185  
12 A2 808 -178 A2 986  
13 B1 2981 -26 B1 3007  
14 B1 2938 -2 B1 2940  
15 B1 1177 -48 B1 1225  
16 B1 1135 -7 B1 1142  
17 B1 739 -97 B1 836  
18 B1 89 -1 B1 90  
19 B2 2894 -72 B2 2966  
20 B2 1474 -34 B2 1508  
21 B2 1293 -165 B2 1458  
22 B2 1247 -116 B2 1363  
23 B2 1058 -170 B2 1228  
24 B2 911 -25 B2 936  
The calculated vibrational frequencies were scaled by 0.908

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.