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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3008 49 A1 2959  
2 A1 2961 31 A1 2930  
3 A1 1550 77 A1 1473  
4 A1 1492 31 A1 1461  
5 A1 1315 -27 A1 1342  
6 A1 959 -175 A1 1134  
7 A1 809 -209 A1 1018  
8 A1 768 -140 A1 908  
9 A2 2997 -3 A2 3000  
10 A2 1232 -51 A2 1283  
11 A2 1084 -101 A2 1185  
12 A2 853 -133 A2 986  
13 B1 3063 56 B1 3007  
14 B1 2996 56 B1 2940  
15 B1 1168 -57 B1 1225  
16 B1 1042 -100 B1 1142  
17 B1 745 -91 B1 836  
18 B1 92 2 B1 90  
19 B2 2950 -16 B2 2966  
20 B2 1520 12 B2 1508  
21 B2 1257 -201 B2 1458  
22 B2 1231 -132 B2 1363  
23 B2 919 -309 B2 1228  
24 B2 868 -68 B2 936  
The calculated vibrational frequencies were scaled by 0.9945

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.