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

CCSD/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 0.3312   0.0000 0.3312 0.0000
Cl2 1.4624 0.0000 -0.7142   1.4624 -0.7142 0.0000
Cl3 -1.4624 0.0000 -0.7142   -1.4624 -0.7142 0.0000
C4 0.0000 1.2699 1.1693   0.0000 1.1693 1.2699
C5 0.0000 -1.2699 1.1693   0.0000 1.1693 -1.2699
H6 0.0000 2.1543 0.5283   0.0000 0.5283 2.1543
H7 0.0000 -2.1543 0.5283   0.0000 0.5283 -2.1543
H8 -0.8932 1.2878 1.8017   -0.8932 1.8017 1.2878
H9 0.8932 1.2878 1.8017   0.8932 1.8017 1.2878
H10 0.8932 -1.2878 1.8017   0.8932 1.8017 -1.2878
H11 -0.8932 -1.2878 1.8017   -0.8932 1.8017 -1.2878
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.7976 1.7976 1.5215 1.5215 2.1633 2.1633 2.1491 2.1491 2.1491 2.1491
Cl2 1.7976 2.9248 2.7016 2.7016 2.8850 2.8850 3.6793 2.8831 2.8831 3.6793
Cl3 1.7976 2.9248 2.7016 2.7016 2.8850 2.8850 2.8831 3.6793 3.6793 2.8831
C4 1.5215 2.7016 2.7016 2.5397 1.0923 3.4836 1.0945 1.0945 2.7820 2.7820
C5 1.5215 2.7016 2.7016 2.5397 3.4836 1.0923 2.7820 2.7820 1.0945 1.0945
H6 2.1633 2.8850 2.8850 1.0923 3.4836 4.3085 1.7805 1.7805 3.7772 3.7772
H7 2.1633 2.8850 2.8850 3.4836 1.0923 4.3085 3.7772 3.7772 1.7805 1.7805
H8 2.1491 3.6793 2.8831 1.0945 2.7820 1.7805 3.7772 1.7864 3.1345 2.5756
H9 2.1491 2.8831 3.6793 1.0945 2.7820 1.7805 3.7772 1.7864 2.5756 3.1345
H10 2.1491 2.8831 3.6793 2.7820 1.0945 3.7772 1.7805 3.1345 2.5756 1.7864
H11 2.1491 3.6793 2.8831 2.7820 1.0945 3.7772 1.7805 2.5756 3.1345 1.7864
Maximum atom distance is 4.3085Å 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 108.885 Cl2 C1 C4 108.683
Cl2 C1 C5 108.683 Cl3 C1 C4 108.683
Cl3 C1 C5 108.683 C4 C1 C5 113.147
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.639 C1 C4 H8 109.386
C1 C4 H9 109.386 C1 C5 H7 110.639
C1 C5 H10 109.386 C1 C5 H11 109.386
H6 C4 H8 109.013 H6 C4 H9 109.013
H7 C5 H10 109.013 H7 C5 H11 109.013
H8 C4 H9 109.383 H10 C5 H11 109.383

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