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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

BLYP/cc-pVDZ

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' 3537 3542   -41 A'   3583  
2 A' 3091 3096   45 A'   3051  
3 A' 2974 2979   35 A'   2944  
4 A' 1761 1764   -24 A'   1788  
5 A' 1402 1404   -26 A'   1430  
6 A' 1345 1347   -35 A'   1382  
7 A' 1292 1294   30 A'   1264  
8 A' 1158 1160   -22 A'   1182  
9 A' 947 949   -40 A'   989  
10 A' 826 827   -20 A'   847  
11 A' 558 559   -98 A'   657  
12 A' 403 404    A'     questionable (581 listed)
13 A" 3035 3040   44 A"   2996  
14 A" 1407 1409   -21 A"   1430  
15 A" 1017 1019   -29 A"   1048  
16 A" 666 667   25 A"   642  
17 A" 528 528   -6 A"   534  
18 A" 63 63   -30 A"   93  
The calculated vibrational frequencies were scaled by 1.0016

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.