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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B1B95/6-31G

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' 3205 3057   30 A'   3027  
2 A' 3090 2946   -2 A'   2948  
3 A' 1861 1775   -43 A'   1818  
4 A' 1503 1433   18 A'   1415  
5 A' 1440 1373   5 A'   1368  
6 A' 1141 1089   -19 A'   1108  
7 A' 987 941   -15 A'   956  
8 A' 581 554   -50 A'   604  
9 A' 416 397   -48 A'   445  
10 A' 333 318   -30 A'   348  
11 A" 3178 3031   41 A"   2990  
12 A" 1501 1432   1 A"   1431  
13 A" 1078 1028   -4 A"   1032  
14 A" 510 487   -31 A"   518  
15 A" 136 130   -36 A"   166  
The calculated vibrational frequencies were scaled by 0.9537

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.