return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

HF/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3387   0.0000 0.3387 0.0000
Cl2 1.4580 0.0000 -0.7179   1.4580 -0.7179 0.0000
Cl3 -1.4580 0.0000 -0.7179   -1.4580 -0.7179 0.0000
C4 0.0000 1.2683 1.1733   0.0000 1.1733 1.2683
C5 0.0000 -1.2683 1.1733   0.0000 1.1733 -1.2683
H6 0.0000 2.1457 0.5429   0.0000 0.5429 2.1457
H7 0.0000 -2.1457 0.5429   0.0000 0.5429 -2.1457
H8 -0.8816 1.2895 1.8022   -0.8816 1.8022 1.2895
H9 0.8816 1.2895 1.8022   0.8816 1.8022 1.2895
H10 0.8816 -1.2895 1.8022   0.8816 1.8022 -1.2895
H11 -0.8816 -1.2895 1.8022   -0.8816 1.8022 -1.2895
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8006 1.8006 1.5183 1.5183 2.1554 2.1554 2.1405 2.1405 2.1405 2.1405
Cl2 1.8006 2.9161 2.7039 2.7039 2.8844 2.8844 3.6725 2.8889 2.8889 3.6725
Cl3 1.8006 2.9161 2.7039 2.7039 2.8844 2.8844 2.8889 3.6725 3.6725 2.8889
C4 1.5183 2.7039 2.7039 2.5366 1.0804 3.4717 1.0831 1.0831 2.7776 2.7776
C5 1.5183 2.7039 2.7039 2.5366 3.4717 1.0804 2.7776 2.7776 1.0831 1.0831
H6 2.1554 2.8844 2.8844 1.0804 3.4717 4.2915 1.7595 1.7595 3.7635 3.7635
H7 2.1554 2.8844 2.8844 3.4717 1.0804 4.2915 3.7635 3.7635 1.7595 1.7595
H8 2.1405 3.6725 2.8889 1.0831 2.7776 1.7595 3.7635 1.7631 3.1241 2.5790
H9 2.1405 2.8889 3.6725 1.0831 2.7776 1.7595 3.7635 1.7631 2.5790 3.1241
H10 2.1405 2.8889 3.6725 2.7776 1.0831 3.7635 1.7595 3.1241 2.5790 1.7631
H11 2.1405 3.6725 2.8889 2.7776 1.0831 3.7635 1.7595 2.5790 3.1241 1.7631
Maximum atom distance is 4.2915Å 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 108.142 Cl2 C1 C4 108.818
Cl2 C1 C5 108.818 Cl3 C1 C4 108.818
Cl3 C1 C5 108.818 C4 C1 C5 113.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.957 C1 C4 H8 109.605
C1 C4 H9 109.605 C1 C5 H7 110.957
C1 C5 H10 109.605 C1 C5 H11 109.605
H6 C4 H8 108.835 H6 C4 H9 108.835
H7 C5 H10 108.835 H7 C5 H11 108.835
H8 C4 H9 108.969 H10 C5 H11 108.969

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