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

Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3481 -102 A' 3583  
2 A' 3072 21 A' 3051  
3 A' 2942 -2 A' 2944  
4 A' 1614 -174 A' 1788  
5 A' 1466 36 A' 1430  
6 A' 1408 26 A' 1382  
7 A' 1272 8 A' 1264  
8 A' 1129 -53 A' 1182  
9 A' 963 -26 A' 989  
10 A' 786 -61 A' 847  
11 A' 521 -136 A' 657  
12 A' 392   A'   questionable (581 listed)
13 A" 3040 44 A" 2996  
14 A" 1464 34 A" 1430  
15 A" 1068 20 A" 1048  
16 A" 614 -28 A" 642  
17 A" 512 -22 A" 534  
18 A" 70 -23 A" 93  
The calculated vibrational frequencies were scaled by 0.9631

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.