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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B3PW91/aug-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' 3768 3635   52 A'   3583  
2 A' 3193 3080   29 A'   3051  
3 A' 3064 2956   12 A'   2944  
4 A' 1826 1762   -26 A'   1788  
5 A' 1439 1388   -42 A'   1430  
6 A' 1396 1346   -36 A'   1382  
7 A' 1327 1280   16 A'   1264  
8 A' 1213 1170   -12 A'   1182  
9 A' 988 954   -35 A'   989  
10 A' 873 842   -5 A'   847  
11 A' 582 562   -95 A'   657  
12 A' 419 404    A'     questionable (581 listed)
13 A" 3141 3029   33 A"   2996  
14 A" 1445 1394   -36 A"   1430  
15 A" 1048 1011   -37 A"   1048  
16 A" 669 645   3 A"   642  
17 A" 552 533   -1 A"   534  
18 A" 66 64   -29 A"   93  
The calculated vibrational frequencies were scaled by 0.9646

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.