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

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

B3LYP/cc-pVQZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6393 1.9946 0.0000   -0.9324 -1.3482 1.9946
C2 -0.7305 1.2160 0.0000   -0.4155 -0.6008 1.2160
C3 0.3834 0.3040 0.0000   0.2181 0.3153 0.3040
Cl4 0.3834 -0.7233 1.4838   1.4384 -0.5287 -0.7233
Cl5 0.3834 -0.7233 -1.4838   -1.0023 1.1593 -0.7233
H6 -2.4494 2.6804 0.0000   -1.3933 -2.0146 2.6804
H7 1.3338 0.8232 0.0000   0.7587 1.0970 0.8232
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.1967 2.6361 3.6986 3.6986 1.0614 3.1955
C2 1.1967 1.4396 2.6839 2.6839 2.2581 2.1013
C3 2.6361 1.4396 1.8047 1.8047 3.6976 1.0831
Cl4 3.6986 2.6839 1.8047 2.9676 4.6702 2.3445
Cl5 3.6986 2.6839 1.8047 2.9676 4.6702 2.3445
H6 1.0614 2.2581 3.6976 4.6702 4.6702 4.2145
H7 3.1955 2.1013 1.0831 2.3445 2.3445 4.2145
Maximum atom distance is 4.6702Å 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 178.726 C2 C3 Cl4 111.139
C2 C3 Cl5 111.139 Cl4 C3 Cl5 110.609
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.660 C2 C3 H7 112.039
Cl4 C3 H7 105.837 Cl5 C3 H7 105.837

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