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Compare vibrational frequencies in CCCBDB for CH3COOH (Acetic acid)

B1B95/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' 3803 3643   60 A'   3583  
2 A' 3216 3080   29 A'   3051  
3 A' 3087 2957   13 A'   2944  
4 A' 1851 1773   -15 A'   1788  
5 A' 1442 1382   -48 A'   1430  
6 A' 1405 1346   -36 A'   1382  
7 A' 1332 1275   11 A'   1264  
8 A' 1222 1170   -12 A'   1182  
9 A' 992 950   -39 A'   989  
10 A' 883 845   -2 A'   847  
11 A' 584 559   -98 A'   657  
12 A' 417 399    A'     questionable (581 listed)
13 A" 3165 3032   36 A"   2996  
14 A" 1449 1388   -42 A"   1430  
15 A" 1051 1007   -41 A"   1048  
16 A" 673 645   3 A"   642  
17 A" 553 530   -4 A"   534  
18 A" 74 70   -23 A"   93  
The calculated vibrational frequencies were scaled by 0.9579

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.