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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2963 4 A1 2959  
2 A1 2914 -16 A1 2930  
3 A1 1497 24 A1 1473  
4 A1 1441 -20 A1 1461  
5 A1 1342 0 A1 1342  
6 A1 1030 -104 A1 1134  
7 A1 918 -100 A1 1018  
8 A1 788 -120 A1 908  
9 A2 2950 -50 A2 3000  
10 A2 1198 -85 A2 1283  
11 A2 1132 -53 A2 1185  
12 A2 814 -172 A2 986  
13 B1 3017 10 B1 3007  
14 B1 2948 8 B1 2940  
15 B1 1160 -65 B1 1225  
16 B1 1117 -25 B1 1142  
17 B1 740 -96 B1 836  
18 B1 79 -11 B1 90  
19 B2 2904 -62 B2 2966  
20 B2 1468 -40 B2 1508  
21 B2 1273 -185 B2 1458  
22 B2 1221 -142 B2 1363  
23 B2 1028 -200 B2 1228  
24 B2 927 -9 B2 936  
The calculated vibrational frequencies were scaled by 0.9544

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.