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Geometry for CH3COCl (Acetyl Chloride) 1A' CS

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

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5249 0.0000   0.4850 0.2008 0.0000
C2 1.4896 0.7138 0.0000   0.0897 1.6493 0.0000
O3 -0.8188 1.3465 0.0000   1.5573 -0.2416 0.0000
Cl4 -0.4658 -1.2032 0.0000   -0.9336 -0.8906 0.0000
H5 1.7057 1.7734 0.0000   0.9861 2.2543 0.0000
H6 1.9131 0.2386 0.8767   -0.5113 1.8589 0.8767
H7 1.9131 0.2386 -0.8767   -0.5113 1.8589 -0.8767
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 H5 H6 H7
C1 1.5015 1.1600 1.7898 2.1138 2.1238 2.1238
C2 1.5015 2.3936 2.7383 1.0814 1.0834 1.0834
O3 1.1600 2.3936 2.5740 2.5604 3.0756 3.0756
Cl4 1.7898 2.7383 2.5740 3.6845 2.9166 2.9166
H5 2.1138 1.0814 2.5604 3.6845 1.7796 1.7796
H6 2.1238 1.0834 3.0756 2.9166 1.7796 1.7533
H7 2.1238 1.0834 3.0756 2.9166 1.7796 1.7533
Maximum atom distance is 3.6845Å 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 127.679 C2 C1 Cl4 112.311
O3 C1 Cl4 120.011
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 108.751 C1 C2 H6 109.430
C1 C2 H7 109.430 H5 C2 H6 110.588
H5 C2 H7 110.588 H6 C2 H7 108.038

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