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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

PBEPBE/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' 3426 3130   103 A'   3027  
2 A' 3245 2965   17 A'   2948  
3 A' 1895 1731   -87 A'   1818  
4 A' 1592 1455   40 A'   1415  
5 A' 1473 1346   -22 A'   1368  
6 A' 1148 1049   -59 A'   1108  
7 A' 984 899   -57 A'   956  
8 A' 627 573   -31 A'   604  
9 A' 427 390   -55 A'   445  
10 A' 314 287   -61 A'   348  
11 A" 3409 3114   124 A"   2990  
12 A" 1586 1449   18 A"   1431  
13 A" 1073 980   -52 A"   1032  
14 A" 473 432   -86 A"   518  
15 A" 117 107   -59 A"   166  
The calculated vibrational frequencies were scaled by 0.9136

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.