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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 23 A1 2959  
2 A1 2928 -2 A1 2930  
3 A1 1468 -5 A1 1473  
4 A1 1419 -42 A1 1461  
5 A1 1311 -31 A1 1342  
6 A1 1028 -106 A1 1134  
7 A1 914 -104 A1 1018  
8 A1 781 -127 A1 908  
9 A2 2972 -28 A2 3000  
10 A2 1178 -105 A2 1283  
11 A2 1110 -75 A2 1185  
12 A2 799 -187 A2 986  
13 B1 3042 35 B1 3007  
14 B1 2970 30 B1 2940  
15 B1 1142 -83 B1 1225  
16 B1 1096 -46 B1 1142  
17 B1 734 -102 B1 836  
18 B1 38 -52 B1 90  
19 B2 2920 -46 B2 2966  
20 B2 1440 -68 B2 1508  
21 B2 1248 -210 B2 1458  
22 B2 1197 -166 B2 1363  
23 B2 1021 -207 B2 1228  
24 B2 925 -11 B2 936  
The calculated vibrational frequencies were scaled by 0.9583

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.