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Geometry for CH3COCl (Acetyl Chloride) 1A' CS

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

B97D3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5533 0.0000   0.5176 0.1956 0.0000
C2 1.4952 0.7308 0.0000   0.1551 1.6570 0.0000
O3 -0.8486 1.3920 0.0000   1.6021 -0.3018 0.0000
Cl4 -0.4566 -1.2427 0.0000   -1.0011 -0.8663 0.0000
H5 1.7326 1.8007 0.0000   1.0721 2.2572 0.0000
H6 1.9236 0.2419 0.8852   -0.4536 1.8850 0.8852
H7 1.9236 0.2419 -0.8852   -0.4536 1.8850 -0.8852
Atom - Atom Distances (Å)
  C1 C2 O3 Cl4 H5 H6 H7
C1 1.5057 1.1931 1.8531 2.1349 2.1403 2.1403
C2 1.5057 2.4353 2.7756 1.0959 1.0982 1.0982
O3 1.1931 2.4353 2.6636 2.6133 3.1291 3.1291
Cl4 1.8531 2.7756 2.6636 3.7489 2.9416 2.9416
H5 2.1349 1.0959 2.6133 3.7489 1.8027 1.8027
H6 2.1403 1.0982 3.1291 2.9416 1.8027 1.7704
H7 2.1403 1.0982 3.1291 2.9416 1.8027 1.7704
Maximum atom distance is 3.7489Å 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 128.202 C2 C1 Cl4 111.267
O3 C1 Cl4 120.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 109.213 C1 C2 H6 109.672
C1 C2 H7 109.672 H5 C2 H6 110.418
H5 C2 H7 110.418 H6 C2 H7 107.426

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