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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3PW91/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' 3772 3627   44 A'   3583  
2 A' 3177 3055   4 A'   3051  
3 A' 3061 2943   -1 A'   2944  
4 A' 1841 1771   -17 A'   1788  
5 A' 1464 1407   -23 A'   1430  
6 A' 1407 1353   -29 A'   1382  
7 A' 1342 1290   26 A'   1264  
8 A' 1210 1163   -19 A'   1182  
9 A' 996 958   -31 A'   989  
10 A' 871 837   -10 A'   847  
11 A' 587 564   -93 A'   657  
12 A' 421 405    A'     questionable (581 listed)
13 A" 3127 3006   10 A"   2996  
14 A" 1469 1413   -17 A"   1430  
15 A" 1063 1022   -26 A"   1048  
16 A" 674 648   6 A"   642  
17 A" 548 527   -7 A"   534  
18 A" 74 71   -22 A"   93  
The calculated vibrational frequencies were scaled by 0.9616

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.