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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2997 38 A1 2959  
2 A1 2917 -13 A1 2930  
3 A1 1490 17 A1 1473  
4 A1 1457 -4 A1 1461  
5 A1 1303 -39 A1 1342  
6 A1 1004 -130 A1 1134  
7 A1 902 -116 A1 1018  
8 A1 756 -152 A1 908  
9 A2 3009 9 A2 3000  
10 A2 1164 -119 A2 1283  
11 A2 1047 -138 A2 1185  
12 A2 789 -197 A2 986  
13 B1 3109 102 B1 3007  
14 B1 3012 72 B1 2940  
15 B1 1130 -95 B1 1225  
16 B1 1021 -121 B1 1142  
17 B1 721 -115 B1 836  
18 B1 100 10 B1 90  
19 B2 2911 -55 B2 2966  
20 B2 1467 -41 B2 1508  
21 B2 1234 -224 B2 1458  
22 B2 1212 -151 B2 1363  
23 B2 1034 -194 B2 1228  
24 B2 933 -3 B2 936  
The calculated vibrational frequencies were scaled by 0.885

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.