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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B3LYP/cc-pVTZ

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' 3147 3042   15 A'   3027  
2 A' 3053 2951   3 A'   2948  
3 A' 1891 1828   10 A'   1818  
4 A' 1465 1416   1 A'   1415  
5 A' 1392 1345   -23 A'   1368  
6 A' 1114 1077   -31 A'   1108  
7 A' 955 923   -33 A'   956  
8 A' 597 577   -27 A'   604  
9 A' 428 413   -32 A'   445  
10 A' 340 329   -19 A'   348  
11 A" 3120 3016   26 A"   2990  
12 A" 1467 1418   -13 A"   1431  
13 A" 1048 1013   -19 A"   1032  
14 A" 520 503   -15 A"   518  
15 A" 132 128   -38 A"   166  
The calculated vibrational frequencies were scaled by 0.9666

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.