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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3PW91/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' 3732 3303   -280 A'   3583  
2 A' 3521 3117   66 A'   3051  
3 A' 3333 2950   6 A'   2944  
4 A' 1909 1689   -99 A'   1788  
5 A' 1657 1466   36 A'   1430  
6 A' 1539 1362   -20 A'   1382  
7 A' 1475 1306   42 A'   1264  
8 A' 1291 1143   -39 A'   1182  
9 A' 1050 929   -60 A'   989  
10 A' 874 773   -74 A'   847  
11 A' 520 460   -197 A'   657  
12 A' 390 345    A'     questionable (581 listed)
13 A" 3498 3096   100 A"   2996  
14 A" 1656 1466   36 A"   1430  
15 A" 1109 982   -66 A"   1048  
16 A" 656 581   -61 A"   642  
17 A" 525 465   -69 A"   534  
18 A" 62 55   -38 A"   93  
The calculated vibrational frequencies were scaled by 0.885

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.