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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

BLYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3578   0.0000 0.3578 0.0000
Cl2 1.5372 0.0000 -0.7422   1.5372 -0.7422 0.0000
Cl3 -1.5372 0.0000 -0.7422   -1.5372 -0.7422 0.0000
C4 0.0000 1.3196 1.2137   0.0000 1.2137 1.3196
C5 0.0000 -1.3196 1.2137   0.0000 1.2137 -1.3196
H6 0.0000 2.2079 0.5516   0.0000 0.5516 2.2079
H7 0.0000 -2.2079 0.5516   0.0000 0.5516 -2.2079
H8 -0.9053 1.3394 1.8552   -0.9053 1.8552 1.3394
H9 0.9053 1.3394 1.8552   0.9053 1.8552 1.3394
H10 0.9053 -1.3394 1.8552   0.9053 1.8552 -1.3394
H11 -0.9053 -1.3394 1.8552   -0.9053 1.8552 -1.3394
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8902 1.8902 1.5729 1.5729 2.2164 2.2164 2.2036 2.2036 2.2036 2.2036
Cl2 1.8902 3.0745 2.8160 2.8160 2.9852 2.9852 3.8087 2.9900 2.9900 3.8087
Cl3 1.8902 3.0745 2.8160 2.8160 2.9852 2.9852 2.9900 3.8087 3.8087 2.9900
C4 1.5729 2.8160 2.8160 2.6392 1.1079 3.5891 1.1097 1.1097 2.8812 2.8812
C5 1.5729 2.8160 2.8160 2.6392 3.5891 1.1079 2.8812 2.8812 1.1097 1.1097
H6 2.2164 2.9852 2.9852 1.1079 3.5891 4.4158 1.8092 1.8092 3.8862 3.8862
H7 2.2164 2.9852 2.9852 3.5891 1.1079 4.4158 3.8862 3.8862 1.8092 1.8092
H8 2.2036 3.8087 2.9900 1.1097 2.8812 1.8092 3.8862 1.8106 3.2334 2.6789
H9 2.2036 2.9900 3.8087 1.1097 2.8812 1.8092 3.8862 1.8106 2.6789 3.2334
H10 2.2036 2.9900 3.8087 2.8812 1.1097 3.8862 1.8092 3.2334 2.6789 1.8106
H11 2.2036 3.8087 2.9900 2.8812 1.1097 3.8862 1.8092 2.6789 3.2334 1.8106
Maximum atom distance is 4.4158Å 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 108.830 Cl2 C1 C4 108.461
Cl2 C1 C5 108.461 Cl3 C1 C4 108.461
Cl3 C1 C5 108.461 C4 C1 C5 114.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.331 C1 C4 H8 109.243
C1 C4 H9 109.243 C1 C5 H7 110.331
C1 C5 H10 109.243 C1 C5 H11 109.243
H6 C4 H8 109.338 H6 C4 H9 109.338
H7 C5 H10 109.338 H7 C5 H11 109.338
H8 C4 H9 109.330 H10 C5 H11 109.330

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