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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

PBEPBE/Def2TZVPP

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' 3091 3054   27 A'   3027  
2 A' 2990 2954   6 A'   2948  
3 A' 1832 1810   -8 A'   1818  
4 A' 1411 1394   -21 A'   1415  
5 A' 1332 1316   -52 A'   1368  
6 A' 1077 1064   -44 A'   1108  
7 A' 933 922   -34 A'   956  
8 A' 587 580   -24 A'   604  
9 A' 418 413   -32 A'   445  
10 A' 333 329   -19 A'   348  
11 A" 3064 3027   37 A"   2990  
12 A" 1411 1394   -37 A"   1431  
13 A" 1002 990   -42 A"   1032  
14 A" 504 498   -20 A"   518  
15 A" 129 128   -38 A"   166  
The calculated vibrational frequencies were scaled by 0.9879

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.