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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B3LYP/6-31G

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' 3176 3056   29 A'   3027  
2 A' 3072 2955   7 A'   2948  
3 A' 1842 1772   -46 A'   1818  
4 A' 1507 1450   35 A'   1415  
5 A' 1443 1388   20 A'   1368  
6 A' 1138 1095   -13 A'   1108  
7 A' 971 934   -22 A'   956  
8 A' 569 548   -56 A'   604  
9 A' 398 383   -62 A'   445  
10 A' 332 319   -29 A'   348  
11 A" 3152 3032   42 A"   2990  
12 A" 1505 1448   17 A"   1431  
13 A" 1083 1042   10 A"   1032  
14 A" 504 484   -34 A"   518  
15 A" 136 131   -35 A"   166  
The calculated vibrational frequencies were scaled by 0.962

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.