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: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3COCl (Acetyl Chloride) 1A' CS

1910171554
InChI=1S/C2H3ClO/c1-2(3)4/h1H3 INChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5306 0.0000   0.4962 -0.1879 0.0000
C2 1.4830 0.7162 0.0000   1.1949 1.1333 0.0000
O3 -0.8375 1.3674 0.0000   0.9823 -1.2674 0.0000
Cl4 -0.4550 -1.2160 0.0000   -1.2983 0.0050 0.0000
H5 1.7104 1.7812 0.0000   2.2714 0.9690 0.0000
H6 1.9135 0.2354 0.8803   0.8976 1.7062 0.8803
H7 1.9135 0.2354 -0.8803   0.8976 1.7062 -0.8803
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 H5 H6 H7
C1 1.4945 1.1839 1.8049 2.1188 2.1268 2.1268
C2 1.4945 2.4102 2.7366 1.0890 1.0915 1.0915
O3 1.1839 2.4102 2.6116 2.5813 3.1023 3.1023
Cl4 1.8049 2.7366 2.6116 3.6976 2.9139 2.9139
H5 2.1188 1.0890 2.5813 3.6976 1.7904 1.7904
H6 2.1268 1.0915 3.1023 2.9139 1.7904 1.7606
H7 2.1268 1.0915 3.1023 2.9139 1.7904 1.7606
Maximum atom distance is 3.6976Å between atoms Cl4 and H5.
picture of Acetyl Chloride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 O3 127.893 C2 C1 Cl4 111.733
O3 C1 Cl4 120.374
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 109.188 C1 C2 H6 109.672
C1 C2 H7 109.672 H5 C2 H6 110.389
H5 C2 H7 110.389 H6 C2 H7 107.512

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.