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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B3LYP/6-311+G(3df,2p)

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' 3144 3040   13 A'   3027  
2 A' 3049 2948   0 A'   2948  
3 A' 1886 1824   6 A'   1818  
4 A' 1468 1419   4 A'   1415  
5 A' 1393 1347   -21 A'   1368  
6 A' 1113 1076   -32 A'   1108  
7 A' 955 923   -33 A'   956  
8 A' 599 579   -25 A'   604  
9 A' 431 417   -28 A'   445  
10 A' 344 332   -16 A'   348  
11 A" 3116 3013   23 A"   2990  
12 A" 1469 1420   -11 A"   1431  
13 A" 1046 1012   -20 A"   1032  
14 A" 521 504   -14 A"   518  
15 A" 135 130   -36 A"   166  
The calculated vibrational frequencies were scaled by 0.967

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.