return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3510 -73 A' 3583  
2 A' 3083 32 A' 3051  
3 A' 2957 13 A' 2944  
4 A' 1816 28 A' 1788  
5 A' 1403 -27 A' 1430  
6 A' 1372 -10 A' 1382  
7 A' 1292 28 A' 1264  
8 A' 1170 -12 A' 1182  
9 A' 950 -39 A' 989  
10 A' 865 18 A' 847  
11 A' 558 -99 A' 657  
12 A' 401   A'   questionable (581 listed)
13 A" 3031 35 A" 2996  
14 A" 1404 -26 A" 1430  
15 A" 1012 -36 A" 1048  
16 A" 693 51 A" 642  
17 A" 526 -8 A" 534  
18 A" 68 -25 A" 93  
The calculated vibrational frequencies were scaled by 0.9813

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.