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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2983 24 A1 2959  
2 A1 2957 27 A1 2930  
3 A1 1490 17 A1 1473  
4 A1 1458 -3 A1 1461  
5 A1 1318 -24 A1 1342  
6 A1 987 -147 A1 1134  
7 A1 839 -179 A1 1018  
8 A1 767 -141 A1 908  
9 A2 3014 14 A2 3000  
10 A2 1193 -90 A2 1283  
11 A2 1081 -104 A2 1185  
12 A2 830 -156 A2 986  
13 B1 3052 45 B1 3007  
14 B1 3010 70 B1 2940  
15 B1 1156 -69 B1 1225  
16 B1 1076 -66 B1 1142  
17 B1 763 -73 B1 836  
18 B1 109 19 B1 90  
19 B2 2950 -16 B2 2966  
20 B2 1466 -42 B2 1508  
21 B2 1281 -177 B2 1458  
22 B2 1243 -120 B2 1363  
23 B2 953 -275 B2 1228  
24 B2 899 -37 B2 936  
The calculated vibrational frequencies were scaled by 0.9612

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.