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

wB97X-D/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3410   0.0000 0.3410 0.0000
Cl2 1.4593 0.0000 -0.7194   1.4593 -0.7194 0.0000
Cl3 -1.4593 0.0000 -0.7194   -1.4593 -0.7194 0.0000
C4 0.0000 1.2698 1.1751   0.0000 1.1751 1.2698
C5 0.0000 -1.2698 1.1751   0.0000 1.1751 -1.2698
H6 0.0000 2.1543 0.5371   0.0000 0.5371 2.1543
H7 0.0000 -2.1543 0.5371   0.0000 0.5371 -2.1543
H8 -0.8904 1.2866 1.8091   -0.8904 1.8091 1.2866
H9 0.8904 1.2866 1.8091   0.8904 1.8091 1.2866
H10 0.8904 -1.2866 1.8091   0.8904 1.8091 -1.2866
H11 -0.8904 -1.2866 1.8091   -0.8904 1.8091 -1.2866
Atom - Atom Distances (Å)
  C1 Cl2 Cl3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.8039 1.8039 1.5192 1.5192 2.1632 2.1632 2.1456 2.1456 2.1456 2.1456
Cl2 1.8039 2.9187 2.7076 2.7076 2.8895 2.8895 3.6837 2.8935 2.8935 3.6837
Cl3 1.8039 2.9187 2.7076 2.7076 2.8895 2.8895 2.8935 3.6837 3.6837 2.8935
C4 1.5192 2.7076 2.7076 2.5396 1.0906 3.4830 1.0932 1.0932 2.7803 2.7803
C5 1.5192 2.7076 2.7076 2.5396 3.4830 1.0906 2.7803 2.7803 1.0932 1.0932
H6 2.1632 2.8895 2.8895 1.0906 3.4830 4.3085 1.7787 1.7787 3.7750 3.7750
H7 2.1632 2.8895 2.8895 3.4830 1.0906 4.3085 3.7750 3.7750 1.7787 1.7787
H8 2.1456 3.6837 2.8935 1.0932 2.7803 1.7787 3.7750 1.7808 3.1294 2.5733
H9 2.1456 2.8935 3.6837 1.0932 2.7803 1.7787 3.7750 1.7808 2.5733 3.1294
H10 2.1456 2.8935 3.6837 2.7803 1.0932 3.7750 1.7787 3.1294 2.5733 1.7808
H11 2.1456 3.6837 2.8935 2.7803 1.0932 3.7750 1.7787 2.5733 3.1294 1.7808
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 107.994 Cl2 C1 C4 108.828
Cl2 C1 C5 108.828 Cl3 C1 C4 108.828
Cl3 C1 C5 108.828 C4 C1 C5 113.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.895 C1 C4 H8 109.347
C1 C4 H9 109.347 C1 C5 H7 110.895
C1 C5 H10 109.347 C1 C5 H11 109.347
H6 C4 H8 109.074 H6 C4 H9 109.074
H7 C5 H10 109.074 H7 C5 H11 109.074
H8 C4 H9 109.078 H10 C5 H11 109.078

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