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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

MP2/STO-3G

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' 3566 3109   82 A'   3027  
2 A' 3377 2944   -4 A'   2948  
3 A' 1864 1625   -193 A'   1818  
4 A' 1684 1468   53 A'   1415  
5 A' 1567 1366   -2 A'   1368  
6 A' 1211 1056   -52 A'   1108  
7 A' 1039 906   -50 A'   956  
8 A' 649 566   -38 A'   604  
9 A' 452 394   -51 A'   445  
10 A' 326 284   -64 A'   348  
11 A" 3559 3103   113 A"   2990  
12 A" 1680 1464   33 A"   1431  
13 A" 1142 996   -36 A"   1032  
14 A" 487 424   -94 A"   518  
15 A" 137 120   -46 A"   166  
The calculated vibrational frequencies were scaled by 0.8719

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.