return to home page

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

Compare vibrational frequencies in CCCBDB for C2H4O (Ethylene oxide)

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3028 22 A1 3006  
2 A1 1527 60 A1 1467  
3 A1 1167 -100 A1 1267  
4 A1 1085 -61 A1 1146  
5 A1 772 -85 A1 857  
6 A2 3105 42 A2 3063  
7 A2 1165 115 A2 1050  
8 A2 960 -60 A2 1020  
9 B1 3123 58 B1 3065  
10 B1 1067 -79 B1 1146  
11 B1 819 22 B1 797  
12 B2 3018 12 B2 3006  
13 B2 1514 55 B2 1459  
14 B2 1092 -67 B2 1159  
15 B2 722 -102 B2 824  
The calculated vibrational frequencies were scaled by 0.9513

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.