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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

MP2/STO-3G

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' 3852 3359   -224 A'   3583  
2 A' 3567 3110   59 A'   3051  
3 A' 3377 2945   1 A'   2944  
4 A' 1864 1625   -163 A'   1788  
5 A' 1706 1487   57 A'   1430  
6 A' 1593 1389   7 A'   1382  
7 A' 1528 1333   69 A'   1264  
8 A' 1326 1157   -25 A'   1182  
9 A' 1082 943   -46 A'   989  
10 A' 888 774   -73 A'   847  
11 A' 529 461   -196 A'   657  
12 A' 391 341    A'     questionable (581 listed)
13 A" 3555 3100   104 A"   2996  
14 A" 1706 1487   57 A"   1430  
15 A" 1144 998   -50 A"   1048  
16 A" 629 548   -94 A"   642  
17 A" 523 456   -78 A"   534  
18 A" 78 68   -25 A"   93  
The calculated vibrational frequencies were scaled by 0.8719

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.