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 CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

CCD/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8775 1.0237 0.0000   1.3476 0.0000 -0.0455
C2 0.5611 -0.0669 0.0000   -0.4029 0.0000 0.3963
C3 0.5611 -0.9064 1.2680   -1.0583 1.2680 -0.1282
C4 0.5611 -0.9064 -1.2680   -1.0583 -1.2680 -0.1282
H5 1.4216 0.6014 0.0000   -0.4187 0.0000 1.4857
H6 1.4543 -1.5342 1.2860   -2.1065 1.2860 0.1768
H7 1.4543 -1.5342 -1.2860   -2.1065 -1.2860 0.1768
H8 0.5610 -0.2769 2.1564   -0.5668 2.1564 0.2650
H9 0.5610 -0.2769 -2.1564   -0.5668 -2.1564 0.2650
H10 -0.3173 -1.5518 1.2998   -1.0133 1.2998 -1.2173
H11 -0.3173 -1.5518 -1.2998   -1.0133 -1.2998 -1.2173
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8053 2.7208 2.7208 2.3376 3.6924 3.6924 2.9002 2.9002 2.9387 2.9387
C2 1.8053 1.5207 1.5207 1.0895 2.1458 2.1458 2.1666 2.1666 2.1601 2.1601
C3 2.7208 1.5207 2.5359 2.1497 1.0919 2.7775 1.0888 3.4817 1.0905 2.7895
C4 2.7208 1.5207 2.5359 2.1497 2.7775 1.0919 3.4817 1.0888 2.7895 1.0905
H5 2.3376 1.0895 2.1497 2.1497 2.4931 2.4931 2.4824 2.4824 3.0576 3.0576
H6 3.6924 2.1458 1.0919 2.7775 2.4931 2.5719 1.7710 3.7721 1.7717 3.1345
H7 3.6924 2.1458 2.7775 1.0919 2.4931 2.5719 3.7721 1.7710 3.1345 1.7717
H8 2.9002 2.1666 1.0888 3.4817 2.4824 1.7710 3.7721 4.3128 1.7693 3.7871
H9 2.9002 2.1666 3.4817 1.0888 2.4824 3.7721 1.7710 4.3128 3.7871 1.7693
H10 2.9387 2.1601 1.0905 2.7895 3.0576 1.7717 3.1345 1.7693 3.7871 2.5996
H11 2.9387 2.1601 2.7895 1.0905 3.0576 3.1345 1.7717 3.7871 1.7693 2.5996
Maximum atom distance is 4.3128Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 109.480 Cl1 C2 C4 109.480
C3 C2 C4 112.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.891 C2 C3 H6 109.340
C2 C3 H8 111.177 C2 C3 H10 110.552
C2 C4 H7 109.340 C2 C4 H9 111.177
C2 C4 H11 110.552 C3 C2 H5 109.793
C4 C2 H5 109.793 H6 C3 H8 108.604
H6 C3 H10 108.549 H7 C4 H9 108.604
H7 C4 H11 108.549 H8 C3 H10 108.558
H9 C4 H11 108.558

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