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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 31 A1 2959  
2 A1 2926 -4 A1 2930  
3 A1 1501 28 A1 1473  
4 A1 1456 -5 A1 1461  
5 A1 1328 -14 A1 1342  
6 A1 990 -144 A1 1134  
7 A1 861 -157 A1 1018  
8 A1 780 -128 A1 908  
9 A2 2952 -48 A2 3000  
10 A2 1200 -83 A2 1283  
11 A2 1120 -65 A2 1185  
12 A2 820 -166 A2 986  
13 B1 3035 28 B1 3007  
14 B1 2950 10 B1 2940  
15 B1 1159 -66 B1 1225  
16 B1 1102 -40 B1 1142  
17 B1 752 -84 B1 836  
18 B1 66 -24 B1 90  
19 B2 2916 -50 B2 2966  
20 B2 1473 -35 B2 1508  
21 B2 1268 -190 B2 1458  
22 B2 1222 -141 B2 1363  
23 B2 953 -275 B2 1228  
24 B2 899 -37 B2 936  
The calculated vibrational frequencies were scaled by 0.997

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.