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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3000 41 A1 2959  
2 A1 2978 48 A1 2930  
3 A1 1559 86 A1 1473  
4 A1 1500 39 A1 1461  
5 A1 1325 -17 A1 1342  
6 A1 948 -186 A1 1134  
7 A1 805 -213 A1 1018  
8 A1 746 -162 A1 908  
9 A2 3029 29 A2 3000  
10 A2 1237 -46 A2 1283  
11 A2 1098 -87 A2 1185  
12 A2 851 -135 A2 986  
13 B1 3064 57 B1 3007  
14 B1 3026 86 B1 2940  
15 B1 1176 -49 B1 1225  
16 B1 1060 -82 B1 1142  
17 B1 750 -86 B1 836  
18 B1 25 -65 B1 90  
19 B2 2972 6 B2 2966  
20 B2 1533 25 B2 1508  
21 B2 1269 -189 B2 1458  
22 B2 1249 -114 B2 1363  
23 B2 924 -304 B2 1228  
24 B2 868 -68 B2 936  
The calculated vibrational frequencies were scaled by 0.9548

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.