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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3LYP/LANL2DZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3651 3509   -74 A'   3583  
2 A' 3204 3080   29 A'   3051  
3 A' 3072 2953   9 A'   2944  
4 A' 1726 1659   -129 A'   1788  
5 A' 1497 1439   9 A'   1430  
6 A' 1438 1382   -0 A'   1382  
7 A' 1336 1284   20 A'   1264  
8 A' 1169 1124   -58 A'   1182  
9 A' 1000 961   -28 A'   989  
10 A' 849 816   -31 A'   847  
11 A' 554 533   -124 A'   657  
12 A' 415 399    A'     questionable (581 listed)
13 A" 3155 3033   37 A"   2996  
14 A" 1499 1441   11 A"   1430  
15 A" 1088 1046   -2 A"   1048  
16 A" 653 628   -14 A"   642  
17 A" 542 521   -13 A"   534  
18 A" 74 71   -22 A"   93  
The calculated vibrational frequencies were scaled by 0.9612

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.