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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2991 32 A1 2959  
2 A1 2940 10 A1 2930  
3 A1 1481 8 A1 1473  
4 A1 1437 -24 A1 1461  
5 A1 1314 -28 A1 1342  
6 A1 1011 -123 A1 1134  
7 A1 891 -127 A1 1018  
8 A1 785 -123 A1 908  
9 A2 2980 -20 A2 3000  
10 A2 1187 -96 A2 1283  
11 A2 1112 -73 A2 1185  
12 A2 807 -179 A2 986  
13 B1 3046 39 B1 3007  
14 B1 2978 38 B1 2940  
15 B1 1149 -76 B1 1225  
16 B1 1101 -41 B1 1142  
17 B1 742 -94 B1 836  
18 B1 57 -33 B1 90  
19 B2 2932 -34 B2 2966  
20 B2 1455 -53 B2 1508  
21 B2 1253 -205 B2 1458  
22 B2 1206 -157 B2 1363  
23 B2 990 -238 B2 1228  
24 B2 914 -22 B2 936  
The calculated vibrational frequencies were scaled by 0.9704

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.