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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3LYP/6-31+G**

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' 3756 3621   38 A'   3583  
2 A' 3181 3067   16 A'   3051  
3 A' 3064 2954   10 A'   2944  
4 A' 1822 1756   -32 A'   1788  
5 A' 1476 1423   -7 A'   1430  
6 A' 1413 1363   -19 A'   1382  
7 A' 1336 1288   24 A'   1264  
8 A' 1206 1163   -19 A'   1182  
9 A' 1002 966   -23 A'   989  
10 A' 863 832   -15 A'   847  
11 A' 581 560   -97 A'   657  
12 A' 422 407    A'     questionable (581 listed)
13 A" 3129 3017   21 A"   2996  
14 A" 1482 1429   -1 A"   1430  
15 A" 1067 1029   -19 A"   1048  
16 A" 668 644   2 A"   642  
17 A" 545 526   -8 A"   534  
18 A" 68 66   -27 A"   93  
The calculated vibrational frequencies were scaled by 0.9642

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.