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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 2965 6 A1 2959  
2 A1 2910 -20 A1 2930  
3 A1 1501 28 A1 1473  
4 A1 1444 -17 A1 1461  
5 A1 1338 -4 A1 1342  
6 A1 1029 -105 A1 1134  
7 A1 918 -100 A1 1018  
8 A1 778 -130 A1 908  
9 A2 2945 -55 A2 3000  
10 A2 1189 -94 A2 1283  
11 A2 1123 -62 A2 1185  
12 A2 808 -178 A2 986  
13 B1 3020 13 B1 3007  
14 B1 2944 4 B1 2940  
15 B1 1152 -73 B1 1225  
16 B1 1107 -35 B1 1142  
17 B1 738 -98 B1 836  
18 B1 51 -39 B1 90  
19 B2 2899 -67 B2 2966  
20 B2 1471 -37 B2 1508  
21 B2 1264 -194 B2 1458  
22 B2 1217 -146 B2 1363  
23 B2 1036 -192 B2 1228  
24 B2 925 -11 B2 936  
The calculated vibrational frequencies were scaled by 0.9483

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.