return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

PBEPBE/aug-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' 3087 3067   40 A'   3027  
2 A' 2987 2968   20 A'   2948  
3 A' 1830 1818   -0 A'   1818  
4 A' 1409 1400   -15 A'   1415  
5 A' 1330 1321   -47 A'   1368  
6 A' 1075 1068   -40 A'   1108  
7 A' 931 925   -31 A'   956  
8 A' 583 579   -25 A'   604  
9 A' 415 412   -33 A'   445  
10 A' 332 329   -19 A'   348  
11 A" 3059 3040   50 A"   2990  
12 A" 1409 1400   -31 A"   1431  
13 A" 1002 996   -36 A"   1032  
14 A" 501 498   -20 A"   518  
15 A" 126 125   -41 A"   166  
The calculated vibrational frequencies were scaled by 0.9935

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.