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

B3LYPultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3485   0.0000 0.3485 0.0000
Cl2 1.4811 0.0000 -0.7229   1.4811 -0.7229 0.0000
Cl3 -1.4811 0.0000 -0.7229   -1.4811 -0.7229 0.0000
C4 0.0000 1.2757 1.1792   0.0000 1.1792 1.2757
C5 0.0000 -1.2757 1.1792   0.0000 1.1792 -1.2757
H6 0.0000 2.1600 0.5387   0.0000 0.5387 2.1600
H7 0.0000 -2.1600 0.5387   0.0000 0.5387 -2.1600
H8 -0.8911 1.2975 1.8147   -0.8911 1.8147 1.2975
H9 0.8911 1.2975 1.8147   0.8911 1.8147 1.2975
H10 0.8911 -1.2975 1.8147   0.8911 1.8147 -1.2975
H11 -0.8911 -1.2975 1.8147   -0.8911 1.8147 -1.2975
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8280 1.8280 1.5223 1.5223 2.1683 2.1683 2.1511 2.1511 2.1511 2.1511
Cl2 1.8280 2.9622 2.7275 2.7275 2.9070 2.9070 3.7081 2.9104 2.9104 3.7081
Cl3 1.8280 2.9622 2.7275 2.7275 2.9070 2.9070 2.9104 3.7081 3.7081 2.9104
C4 1.5223 2.7275 2.7275 2.5515 1.0918 3.4949 1.0947 1.0947 2.7963 2.7963
C5 1.5223 2.7275 2.7275 2.5515 3.4949 1.0918 2.7963 2.7963 1.0947 1.0947
H6 2.1683 2.9070 2.9070 1.0918 3.4949 4.3199 1.7794 1.7794 3.7916 3.7916
H7 2.1683 2.9070 2.9070 3.4949 1.0918 4.3199 3.7916 3.7916 1.7794 1.7794
H8 2.1511 3.7081 2.9104 1.0947 2.7963 1.7794 3.7916 1.7823 3.1480 2.5949
H9 2.1511 2.9104 3.7081 1.0947 2.7963 1.7794 3.7916 1.7823 2.5949 3.1480
H10 2.1511 2.9104 3.7081 2.7963 1.0947 3.7916 1.7794 3.1480 2.5949 1.7823
H11 2.1511 3.7081 2.9104 2.7963 1.0947 3.7916 1.7794 2.5949 3.1480 1.7823
Maximum atom distance is 4.3199Å 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 108.239 Cl2 C1 C4 108.651
Cl2 C1 C5 108.651 Cl3 C1 C4 108.651
Cl3 C1 C5 108.651 C4 C1 C5 113.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.013 C1 C4 H8 109.474
C1 C4 H9 109.474 C1 C5 H7 111.013
C1 C5 H10 109.474 C1 C5 H11 109.474
H6 C4 H8 108.932 H6 C4 H9 108.932
H7 C5 H10 108.932 H7 C5 H11 108.932
H8 C4 H9 108.984 H10 C5 H11 108.984

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