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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2969 10 A1 2959  
2 A1 2914 -16 A1 2930  
3 A1 1492 19 A1 1473  
4 A1 1444 -17 A1 1461  
5 A1 1330 -12 A1 1342  
6 A1 1006 -128 A1 1134  
7 A1 888 -130 A1 1018  
8 A1 785 -123 A1 908  
9 A2 2944 -56 A2 3000  
10 A2 1194 -89 A2 1283  
11 A2 1122 -63 A2 1185  
12 A2 811 -175 A2 986  
13 B1 3016 9 B1 3007  
14 B1 2942 2 B1 2940  
15 B1 1158 -67 B1 1225  
16 B1 1109 -33 B1 1142  
17 B1 744 -92 B1 836  
18 B1 63 -27 B1 90  
19 B2 2905 -61 B2 2966  
20 B2 1465 -43 B2 1508  
21 B2 1269 -189 B2 1458  
22 B2 1221 -142 B2 1363  
23 B2 990 -238 B2 1228  
24 B2 906 -30 B2 936  
The calculated vibrational frequencies were scaled by 0.9651

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.