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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' 3173 3049   22 A'   3027  
2 A' 3069 2948   0 A'   2948  
3 A' 1918 1843   25 A'   1818  
4 A' 1475 1417   2 A'   1415  
5 A' 1399 1344   -24 A'   1368  
6 A' 1117 1074   -34 A'   1108  
7 A' 963 925   -31 A'   956  
8 A' 599 576   -28 A'   604  
9 A' 429 412   -33 A'   445  
10 A' 342 329   -19 A'   348  
11 A" 3145 3022   32 A"   2990  
12 A" 1479 1421   -10 A"   1431  
13 A" 1049 1007   -25 A"   1032  
14 A" 514 494   -24 A"   518  
15 A" 136 130   -36 A"   166  
The calculated vibrational frequencies were scaled by 0.9608

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.