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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2968 9 A1 2959  
2 A1 2917 -13 A1 2930  
3 A1 1480 7 A1 1473  
4 A1 1428 -33 A1 1461  
5 A1 1323 -19 A1 1342  
6 A1 1022 -112 A1 1134  
7 A1 913 -105 A1 1018  
8 A1 776 -132 A1 908  
9 A2 2958 -42 A2 3000  
10 A2 1181 -102 A2 1283  
11 A2 1115 -70 A2 1185  
12 A2 804 -182 A2 986  
13 B1 3026 19 B1 3007  
14 B1 2956 16 B1 2940  
15 B1 1146 -79 B1 1225  
16 B1 1102 -40 B1 1142  
17 B1 738 -98 B1 836  
18 B1 28 -61 B1 90  
19 B2 2908 -58 B2 2966  
20 B2 1451 -57 B2 1508  
21 B2 1260 -198 B2 1458  
22 B2 1211 -152 B2 1363  
23 B2 1027 -201 B2 1228  
24 B2 922 -14 B2 936  
The calculated vibrational frequencies were scaled by 0.9518

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.