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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3PW91/aug-cc-pVTZ

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' 3767 3636   53 A'   3583  
2 A' 3177 3066   15 A'   3051  
3 A' 3060 2954   10 A'   2944  
4 A' 1830 1766   -22 A'   1788  
5 A' 1462 1411   -19 A'   1430  
6 A' 1404 1355   -27 A'   1382  
7 A' 1337 1291   27 A'   1264  
8 A' 1206 1164   -18 A'   1182  
9 A' 996 961   -28 A'   989  
10 A' 869 839   -8 A'   847  
11 A' 586 565   -92 A'   657  
12 A' 422 407    A'     questionable (581 listed)
13 A" 3126 3017   21 A"   2996  
14 A" 1468 1417   -13 A"   1430  
15 A" 1062 1025   -23 A"   1048  
16 A" 667 644   2 A"   642  
17 A" 546 527   -7 A"   534  
18 A" 67 65   -28 A"   93  
The calculated vibrational frequencies were scaled by 0.9651

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.