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

Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3628 45 A' 3583  
2 A' 3033 -18 A' 3051  
3 A' 2915 -29 A' 2944  
4 A' 1704 -84 A' 1788  
5 A' 1460 30 A' 1430  
6 A' 1419 37 A' 1382  
7 A' 1314 50 A' 1264  
8 A' 1160 -22 A' 1182  
9 A' 1005 16 A' 989  
10 A' 828 -19 A' 847  
11 A' 545 -112 A' 657  
12 A' 400   A'   questionable (581 listed)
13 A" 2992 -4 A" 2996  
14 A" 1465 35 A" 1430  
15 A" 1084 36 A" 1048  
16 A" 625 -17 A" 642  
17 A" 524 -10 A" 534  
18 A" 97 4 A" 93  
The calculated vibrational frequencies were scaled by 0.8999

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.