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Geometry for CH2ClCCCl (1,3-dichloropropyne) 1A' CS

1910171554
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2 INChIKey=

MP4=FULL/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1756 0.2080 0.0000   -1.1787 -0.1901 0.0000
C2 0.0000 0.5170 0.0000   -0.0079 -0.5169 0.0000
C3 -1.4020 0.9020 0.0000   1.3880 -0.9233 0.0000
Cl4 2.7593 -0.2172 0.0000   -2.7557 0.2593 0.0000
Cl5 -2.4857 -0.5313 0.0000   2.4935 0.4933 0.0000
H6 -1.6471 1.4814 0.8859   1.6243 -1.5063 0.8859
H7 -1.6471 1.4814 -0.8859   1.6243 -1.5063 -0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2155 2.6694 1.6398 3.7352 3.2209 3.2209
C2 1.2155 1.4539 2.8554 2.6977 2.1043 2.1043
C3 2.6694 1.4539 4.3092 1.7969 1.0865 1.0865
Cl4 1.6398 2.8554 4.3092 5.2544 4.8049 4.8049
Cl5 3.7352 2.6977 1.7969 5.2544 2.3535 2.3535
H6 3.2209 2.1043 1.0865 4.8049 2.3535 1.7718
H7 3.2209 2.1043 1.0865 4.8049 2.3535 1.7718
Maximum atom distance is 5.2544Å between atoms Cl4 and Cl5.
picture of 1,3-dichloropropyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.366 C2 C1 Cl4 179.693
C2 C3 Cl5 111.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 111.025 C2 C3 H7 111.025
Cl5 C3 H6 106.812 Cl5 C3 H7 106.812
H6 C3 H7 109.245

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