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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B1B95/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' 3740 3302   -281 A'   3583  
2 A' 3525 3113   62 A'   3051  
3 A' 3337 2946   2 A'   2944  
4 A' 1923 1698   -90 A'   1788  
5 A' 1652 1459   29 A'   1430  
6 A' 1537 1357   -25 A'   1382  
7 A' 1475 1303   39 A'   1264  
8 A' 1293 1142   -40 A'   1182  
9 A' 1048 926   -63 A'   989  
10 A' 878 775   -72 A'   847  
11 A' 518 458   -199 A'   657  
12 A' 388 342    A'     questionable (581 listed)
13 A" 3502 3093   97 A"   2996  
14 A" 1651 1458   28 A"   1430  
15 A" 1107 977   -71 A"   1048  
16 A" 656 580   -62 A"   642  
17 A" 526 465   -69 A"   534  
18 A" 66 58   -35 A"   93  
The calculated vibrational frequencies were scaled by 0.883

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.