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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3LYP/CEP-31G*

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' 3735 3607   24 A'   3583  
2 A' 3186 3077   26 A'   3051  
3 A' 3073 2968   24 A'   2944  
4 A' 1827 1764   -24 A'   1788  
5 A' 1472 1422   -8 A'   1430  
6 A' 1413 1364   -18 A'   1382  
7 A' 1333 1287   23 A'   1264  
8 A' 1217 1176   -6 A'   1182  
9 A' 994 959   -30 A'   989  
10 A' 855 826   -21 A'   847  
11 A' 571 551   -106 A'   657  
12 A' 407 393    A'     questionable (581 listed)
13 A" 3139 3032   36 A"   2996  
14 A" 1475 1425   -5 A"   1430  
15 A" 1060 1024   -24 A"   1048  
16 A" 662 639   -3 A"   642  
17 A" 538 520   -14 A"   534  
18 A" 73 71   -22 A"   93  
The calculated vibrational frequencies were scaled by 0.9657

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.