return to home page

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

Compare vibrational frequencies in CCCBDB for C2H4O (Ethylene oxide)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 39 A1 3006  
2 A1 1485 18 A1 1467  
3 A1 1200 -67 A1 1267  
4 A1 1100 -46 A1 1146  
5 A1 764 -93 A1 857  
6 A2 3146 83 A2 3063  
7 A2 1156 106 A2 1050  
8 A2 955 -65 A2 1020  
9 B1 3165 100 B1 3065  
10 B1 1048 -98 B1 1146  
11 B1 801 4 B1 797  
12 B2 3032 26 B2 3006  
13 B2 1465 6 B2 1459  
14 B2 1079 -80 B2 1159  
15 B2 677 -147 B2 824  
The calculated vibrational frequencies were scaled by 0.9663

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.