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Geometry for CHCl2CCH (3,3-dichloropropyne) 1A' CS

1910171554
InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H INChIKey=

CBS-Q


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6309 2.0052 0.0000   -0.9384 -1.3338 2.0052
C2 -0.7403 1.2207 0.0000   -0.4260 -0.6054 1.2207
C3 0.3835 0.2900 0.0000   0.2207 0.3137 0.2900
Cl4 0.3835 -0.7240 1.4661   1.4197 -0.5300 -0.7240
Cl5 0.3835 -0.7240 -1.4661   -0.9783 1.1573 -0.7240
H6 -2.4337 2.6972 0.0000   -1.4004 -1.9904 2.6972
H7 1.3197 0.8237 0.0000   0.7594 1.0793 0.8237
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1869 2.6457 3.6954 3.6954 1.0599 3.1784
C2 1.1869 1.4591 2.6822 2.6822 2.2468 2.0979
C3 2.6457 1.4591 1.7826 1.7826 3.7056 1.0776
Cl4 3.6954 2.6822 1.7826 2.9321 4.6681 2.3283
Cl5 3.6954 2.6822 1.7826 2.9321 4.6681 2.3283
H6 1.0599 2.2468 3.7056 4.6681 4.6681 4.1950
H7 3.1784 2.0979 1.0776 2.3283 2.3283 4.1950
Maximum atom distance is 4.6681Å between atoms Cl4 and H6.
picture of 3,3-dichloropropyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 178.251 C2 C3 Cl4 111.274
C2 C3 Cl5 111.274 Cl4 C3 Cl5 110.659
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.382 C2 C3 H7 110.687
Cl4 C3 H7 106.362 Cl5 C3 H7 106.362

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