return to home page

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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3012 53 A1 2959  
2 A1 2916 -14 A1 2930  
3 A1 1508 35 A1 1473  
4 A1 1481 20 A1 1461  
5 A1 1297 -45 A1 1342  
6 A1 982 -152 A1 1134  
7 A1 876 -142 A1 1018  
8 A1 748 -160 A1 908  
9 A2 3006 6 A2 3000  
10 A2 1174 -109 A2 1283  
11 A2 1045 -140 A2 1185  
12 A2 799 -187 A2 986  
13 B1 3126 119 B1 3007  
14 B1 3008 68 B1 2940  
15 B1 1135 -90 B1 1225  
16 B1 1013 -129 B1 1142  
17 B1 730 -106 B1 836  
18 B1 100 10 B1 90  
19 B2 2908 -58 B2 2966  
20 B2 1487 -21 B2 1508  
21 B2 1231 -227 B2 1458  
22 B2 1209 -154 B2 1363  
23 B2 993 -235 B2 1228  
24 B2 919 -17 B2 936  
The calculated vibrational frequencies were scaled by 0.9252

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.