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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

mPW1PW91/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' 3181 3051   24 A'   3027  
2 A' 3076 2950   2 A'   2948  
3 A' 1919 1841   23 A'   1818  
4 A' 1462 1402   -13 A'   1415  
5 A' 1389 1332   -36 A'   1368  
6 A' 1123 1077   -31 A'   1108  
7 A' 971 931   -25 A'   956  
8 A' 615 590   -14 A'   604  
9 A' 447 429   -16 A'   445  
10 A' 344 330   -18 A'   348  
11 A" 3153 3024   34 A"   2990  
12 A" 1465 1405   -26 A"   1431  
13 A" 1046 1003   -29 A"   1032  
14 A" 526 504   -14 A"   518  
15 A" 137 132   -34 A"   166  
The calculated vibrational frequencies were scaled by 0.9592

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.