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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2968 9 A1 2959  
2 A1 2908 -22 A1 2930  
3 A1 1480 7 A1 1473  
4 A1 1429 -32 A1 1461  
5 A1 1325 -17 A1 1342  
6 A1 1021 -113 A1 1134  
7 A1 907 -111 A1 1018  
8 A1 780 -128 A1 908  
9 A2 2941 -59 A2 3000  
10 A2 1186 -97 A2 1283  
11 A2 1120 -65 A2 1185  
12 A2 804 -182 A2 986  
13 B1 3019 12 B1 3007  
14 B1 2939 -1 B1 2940  
15 B1 1151 -74 B1 1225  
16 B1 1104 -38 B1 1142  
17 B1 738 -98 B1 836  
18 B1 55 -35 B1 90  
19 B2 2899 -67 B2 2966  
20 B2 1452 -56 B2 1508  
21 B2 1262 -196 B2 1458  
22 B2 1211 -152 B2 1363  
23 B2 1015 -213 B2 1228  
24 B2 918 -18 B2 936  
The calculated vibrational frequencies were scaled by 0.9616

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.