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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

mPW1PW91/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 0.3468   0.0000 0.3468 0.0000
Cl2 1.5039 0.0000 -0.7302   1.5039 -0.7302 0.0000
Cl3 -1.5039 0.0000 -0.7302   -1.5039 -0.7302 0.0000
C4 0.0000 1.2958 1.1949   0.0000 1.1949 1.2958
C5 0.0000 -1.2958 1.1949   0.0000 1.1949 -1.2958
H6 0.0000 2.1784 0.5433   0.0000 0.5433 2.1784
H7 0.0000 -2.1784 0.5433   0.0000 0.5433 -2.1784
H8 -0.8960 1.3138 1.8301   -0.8960 1.8301 1.3138
H9 0.8960 1.3138 1.8301   0.8960 1.8301 1.3138
H10 0.8960 -1.3138 1.8301   0.8960 1.8301 -1.3138
H11 -0.8960 -1.3138 1.8301   -0.8960 1.8301 -1.3138
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8498 1.8498 1.5487 1.5487 2.1872 2.1872 2.1747 2.1747 2.1747 2.1747
Cl2 1.8498 3.0079 2.7653 2.7653 2.9375 2.9375 3.7471 2.9412 2.9412 3.7471
Cl3 1.8498 3.0079 2.7653 2.7653 2.9375 2.9375 2.9412 3.7471 3.7471 2.9412
C4 1.5487 2.7653 2.7653 2.5916 1.0971 3.5348 1.0985 1.0985 2.8313 2.8313
C5 1.5487 2.7653 2.7653 2.5916 3.5348 1.0971 2.8313 2.8313 1.0985 1.0985
H6 2.1872 2.9375 2.9375 1.0971 3.5348 4.3568 1.7906 1.7906 3.8280 3.8280
H7 2.1872 2.9375 2.9375 3.5348 1.0971 4.3568 3.8280 3.8280 1.7906 1.7906
H8 2.1747 3.7471 2.9412 1.0985 2.8313 1.7906 3.8280 1.7919 3.1804 2.6275
H9 2.1747 2.9412 3.7471 1.0985 2.8313 1.7906 3.8280 1.7919 2.6275 3.1804
H10 2.1747 2.9412 3.7471 2.8313 1.0985 3.8280 1.7906 3.1804 2.6275 1.7919
H11 2.1747 3.7471 2.9412 2.8313 1.0985 3.8280 1.7906 2.6275 3.1804 1.7919
Maximum atom distance is 4.3568Å 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 108.788 Cl2 C1 C4 108.593
Cl2 C1 C5 108.593 Cl3 C1 C4 108.593
Cl3 C1 C5 108.593 C4 C1 C5 113.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.359 C1 C4 H8 109.294
C1 C4 H9 109.294 C1 C5 H7 110.359
C1 C5 H10 109.294 C1 C5 H11 109.294
H6 C4 H8 109.288 H6 C4 H9 109.288
H7 C5 H10 109.288 H7 C5 H11 109.288
H8 C4 H9 109.302 H10 C5 H11 109.302

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