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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2963 4 A1 2959  
2 A1 2939 9 A1 2930  
3 A1 1501 28 A1 1473  
4 A1 1457 -4 A1 1461  
5 A1 1311 -31 A1 1342  
6 A1 991 -143 A1 1134  
7 A1 849 -169 A1 1018  
8 A1 765 -143 A1 908  
9 A2 2990 -10 A2 3000  
10 A2 1202 -81 A2 1283  
11 A2 1086 -99 A2 1185  
12 A2 832 -154 A2 986  
13 B1 3026 19 B1 3007  
14 B1 2987 47 B1 2940  
15 B1 1161 -64 B1 1225  
16 B1 1073 -69 B1 1142  
17 B1 751 -85 B1 836  
18 B1 80 -10 B1 90  
19 B2 2930 -36 B2 2966  
20 B2 1477 -31 B2 1508  
21 B2 1262 -196 B2 1458  
22 B2 1238 -125 B2 1363  
23 B2 956 -272 B2 1228  
24 B2 907 -29 B2 936  
The calculated vibrational frequencies were scaled by 0.9466

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.