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

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

M06-2X/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.6659 1.9867 0.0000   -0.9719 -1.3530 1.9867
C2 -0.7437 1.2078 0.0000   -0.4339 -0.6040 1.2078
C3 0.3903 0.2991 0.0000   0.2277 0.3170 0.2991
Cl4 0.3903 -0.7199 1.4730   1.4241 -0.5423 -0.7199
Cl5 0.3903 -0.7199 -1.4730   -0.9686 1.1764 -0.7199
H6 -2.4936 2.6696 0.0000   -1.4548 -2.0253 2.6696
H7 1.3382 0.8458 0.0000   0.7807 1.0869 0.8458
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 Cl5 H6 H7
C1 1.2071 2.6601 3.7045 3.7045 1.0731 3.2134
C2 1.2071 1.4532 2.6780 2.6780 2.2802 2.1132
C3 2.6601 1.4532 1.7911 1.7911 3.7332 1.0943
Cl4 3.7045 2.6780 1.7911 2.9460 4.6879 2.3494
Cl5 3.7045 2.6780 1.7911 2.9460 4.6879 2.3494
H6 1.0731 2.2802 3.7332 4.6879 4.6879 4.2438
H7 3.2134 2.1132 1.0943 2.3494 2.3494 4.2438
Maximum atom distance is 4.6879Å 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 178.518 C2 C3 Cl4 110.840
C2 C3 Cl5 110.840 Cl4 C3 Cl5 110.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 179.334 C2 C3 H7 111.316
Cl4 C3 H7 106.515 Cl5 C3 H7 106.515

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