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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3000 41 A1 2959  
2 A1 2923 -7 A1 2930  
3 A1 1489 16 A1 1473  
4 A1 1456 -5 A1 1461  
5 A1 1307 -35 A1 1342  
6 A1 1009 -125 A1 1134  
7 A1 908 -110 A1 1018  
8 A1 759 -149 A1 908  
9 A2 3017 17 A2 3000  
10 A2 1165 -118 A2 1283  
11 A2 1048 -137 A2 1185  
12 A2 788 -198 A2 986  
13 B1 3112 105 B1 3007  
14 B1 3019 79 B1 2940  
15 B1 1132 -93 B1 1225  
16 B1 1023 -119 B1 1142  
17 B1 721 -115 B1 836  
18 B1 99 10 B1 90  
19 B2 2917 -49 B2 2966  
20 B2 1467 -41 B2 1508  
21 B2 1237 -221 B2 1458  
22 B2 1215 -148 B2 1363  
23 B2 1044 -184 B2 1228  
24 B2 936 0 B2 936  
The calculated vibrational frequencies were scaled by 0.8789

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.