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

Compare vibrational frequencies in CCCBDB for C2H4O (Ethylene oxide)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 19 A1 3006  
2 A1 1470 3 A1 1467  
3 A1 1215 -52 A1 1267  
4 A1 1081 -65 A1 1146  
5 A1 784 -73 A1 857  
6 A2 3113 50 A2 3063  
7 A2 1137 87 A2 1050  
8 A2 954 -66 A2 1020  
9 B1 3132 67 B1 3065  
10 B1 1064 -82 B1 1146  
11 B1 786 -11 B1 797  
12 B2 3013 7 B2 3006  
13 B2 1450 -9 B2 1459  
14 B2 1090 -69 B2 1159  
15 B2 723 -101 B2 824  
The calculated vibrational frequencies were scaled by 0.9612

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.