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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2898 -61 A1 2959  
2 A1 2847 -83 A1 2930  
3 A1 1476 3 A1 1473  
4 A1 1414 -47 A1 1461  
5 A1 1260 -82 A1 1342  
6 A1 943 -191 A1 1134  
7 A1 801 -217 A1 1018  
8 A1 737 -171 A1 908  
9 A2 2886 -114 A2 3000  
10 A2 1178 -105 A2 1283  
11 A2 1045 -140 A2 1185  
12 A2 816 -170 A2 986  
13 B1 2958 -49 B1 3007  
14 B1 2886 -54 B1 2940  
15 B1 1115 -110 B1 1225  
16 B1 1002 -140 B1 1142  
17 B1 711 -125 B1 836  
18 B1 75 -15 B1 90  
19 B2 2836 -130 B2 2966  
20 B2 1446 -62 B2 1508  
21 B2 1201 -257 B2 1458  
22 B2 1178 -185 B2 1363  
23 B2 910 -318 B2 1228  
24 B2 858 -78 B2 936  
The calculated vibrational frequencies were scaled by 0.9535

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.