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Geometry for CH3CCl2CH3 (Propane, 2,2-dichloro-) 1A1 C2V

1910171554
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 INChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3469   0.0000 0.3469 0.0000
Cl2 1.4712 0.0000 -0.7198   1.4712 -0.7198 0.0000
Cl3 -1.4712 0.0000 -0.7198   -1.4712 -0.7198 0.0000
C4 0.0000 1.2731 1.1742   0.0000 1.1742 1.2731
C5 0.0000 -1.2731 1.1742   0.0000 1.1742 -1.2731
H6 0.0000 2.1580 0.5287   0.0000 0.5287 2.1580
H7 0.0000 -2.1580 0.5287   0.0000 0.5287 -2.1580
H8 -0.8948 1.2959 1.8110   -0.8948 1.8110 1.2959
H9 0.8948 1.2959 1.8110   0.8948 1.8110 1.2959
H10 0.8948 -1.2959 1.8110   0.8948 1.8110 -1.2959
H11 -0.8948 -1.2959 1.8110   -0.8948 1.8110 -1.2959
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8172 1.8172 1.5183 1.5183 2.1656 2.1656 2.1502 2.1502 2.1502 2.1502
Cl2 1.8172 2.9424 2.7153 2.7153 2.8949 2.8949 3.6989 2.9011 2.9011 3.6989
Cl3 1.8172 2.9424 2.7153 2.7153 2.8949 2.8949 2.9011 3.6989 3.6989 2.9011
C4 1.5183 2.7153 2.7153 2.5461 1.0954 3.4913 1.0984 1.0984 2.7939 2.7939
C5 1.5183 2.7153 2.7153 2.5461 3.4913 1.0954 2.7939 2.7939 1.0984 1.0984
H6 2.1656 2.8949 2.8949 1.0954 3.4913 4.3160 1.7855 1.7855 3.7914 3.7914
H7 2.1656 2.8949 2.8949 3.4913 1.0954 4.3160 3.7914 3.7914 1.7855 1.7855
H8 2.1502 3.6989 2.9011 1.0984 2.7939 1.7855 3.7914 1.7895 3.1496 2.5918
H9 2.1502 2.9011 3.6989 1.0984 2.7939 1.7855 3.7914 1.7895 2.5918 3.1496
H10 2.1502 2.9011 3.6989 2.7939 1.0984 3.7914 1.7855 3.1496 2.5918 1.7895
H11 2.1502 3.6989 2.9011 2.7939 1.0984 3.7914 1.7855 2.5918 3.1496 1.7895
Maximum atom distance is 4.3160Å between atoms H6 and H7.
picture of Propane, 2,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.111 Cl2 C1 C4 108.655
Cl2 C1 C5 108.655 Cl3 C1 C4 108.655
Cl3 C1 C5 108.655 C4 C1 C5 113.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.871 C1 C4 H8 109.471
C1 C4 H9 109.471 C1 C5 H7 110.871
C1 C5 H10 109.471 C1 C5 H11 109.471
H6 C4 H8 108.954 H6 C4 H9 108.954
H7 C5 H10 108.954 H7 C5 H11 108.954
H8 C4 H9 109.091 H10 C5 H11 109.091

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