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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2974 15 A1 2959  
2 A1 2927 -3 A1 2930  
3 A1 1493 20 A1 1473  
4 A1 1445 -16 A1 1461  
5 A1 1328 -14 A1 1342  
6 A1 1006 -128 A1 1134  
7 A1 891 -127 A1 1018  
8 A1 781 -127 A1 908  
9 A2 2963 -37 A2 3000  
10 A2 1189 -94 A2 1283  
11 A2 1117 -68 A2 1185  
12 A2 810 -176 A2 986  
13 B1 3027 20 B1 3007  
14 B1 2961 21 B1 2940  
15 B1 1153 -72 B1 1225  
16 B1 1106 -36 B1 1142  
17 B1 744 -92 B1 836  
18 B1 49 -41 B1 90  
19 B2 2918 -48 B2 2966  
20 B2 1465 -43 B2 1508  
21 B2 1267 -191 B2 1458  
22 B2 1219 -144 B2 1363  
23 B2 996 -232 B2 1228  
24 B2 910 -26 B2 936  
The calculated vibrational frequencies were scaled by 0.9642

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.