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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

BLYP/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' 3079 3073   46 A'   3027  
2 A' 2980 2974   26 A'   2948  
3 A' 1806 1803   -15 A'   1818  
4 A' 1397 1394   -21 A'   1415  
5 A' 1324 1321   -47 A'   1368  
6 A' 1065 1063   -45 A'   1108  
7 A' 920 918   -38 A'   956  
8 A' 565 564   -40 A'   604  
9 A' 393 392   -53 A'   445  
10 A' 328 327   -21 A'   348  
11 A" 3052 3046   56 A"   2990  
12 A" 1397 1394   -37 A"   1431  
13 A" 999 997   -35 A"   1032  
14 A" 495 494   -24 A"   518  
15 A" 126 126   -40 A"   166  
The calculated vibrational frequencies were scaled by 0.9981

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.