return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3545 -38 A' 3583  
2 A' 3100 49 A' 3051  
3 A' 2965 21 A' 2944  
4 A' 1820 32 A' 1788  
5 A' 1373 -57 A' 1430  
6 A' 1346 -36 A' 1382  
7 A' 1254 -10 A' 1264  
8 A' 1168 -14 A' 1182  
9 A' 932 -57 A' 989  
10 A' 870 23 A' 847  
11 A' 563 -94 A' 657  
12 A' 400   A'   questionable (581 listed)
13 A" 3048 52 A" 2996  
14 A" 1354 -76 A" 1430  
15 A" 992 -56 A" 1048  
16 A" 688 46 A" 642  
17 A" 527 -7 A" 534  
18 A" 68 -25 A" 93  
The calculated vibrational frequencies were scaled by 0.989

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.