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

Compare vibrational frequencies in CCCBDB for CH3CH2OH (Ethanol)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3219 -434 A' 3653 matrix
2 A' 3124 140 A' 2984  
3 A' 2974 35 A' 2939  
4 A' 2865 -34 A' 2900  
5 A' 1527 37 A' 1490  
6 A' 1509 45 A' 1464  
7 A' 1443 31 A' 1412  
8 A' 1399 28 A' 1371  
9 A' 1265 9 A' 1256  
10 A' 1060 -31 A' 1091  
11 A' 966 -62 A' 1028  
12 A' 853 -34 A' 888  
13 A' 357 -60 A' 417  
14 A" 3128 137 A" 2991  
15 A" 2947 38 A" 2910  
16 A" 1510 64 A" 1446  
17 A" 1223 -52 A" 1275  
18 A" 1081 -80 A" 1161  
19 A" 786 -26 A" 812  
20 A" 302   A"   Internal rotation
21 A" 177   A"   Internal rotation
The calculated vibrational frequencies were scaled by 0.9252

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.