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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8979 1.0297 0.0000   1.3655 0.0000 -0.0449
C2 0.5747 -0.0752 0.0000   -0.4216 0.0000 0.3978
C3 0.5747 -0.9095 1.2758   -1.0680 1.2758 -0.1295
C4 0.5747 -0.9095 -1.2758   -1.0680 -1.2758 -0.1295
H5 1.4267 0.6239 0.0000   -0.4184 0.0000 1.4999
H6 1.4851 -1.5343 1.3037   -2.1276 1.3037 0.1809
H7 1.4851 -1.5343 -1.3037   -2.1276 -1.3037 0.1809
H8 0.5644 -0.2728 2.1736   -0.5681 2.1736 0.2649
H9 0.5644 -0.2728 -2.1736   -0.5681 -2.1736 0.2649
H10 -0.3031 -1.5752 1.3093   -1.0290 1.3093 -1.2306
H11 -0.3031 -1.5752 -1.3093   -1.0290 -1.3093 -1.2306
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8411 2.7490 2.7490 2.3598 3.7353 3.7353 2.9256 2.9256 2.9755 2.9755
C2 1.8411 1.5244 1.5244 1.1021 2.1581 2.1581 2.1826 2.1826 2.1760 2.1760
C3 2.7490 1.5244 2.5517 2.1691 1.1045 2.8059 1.1006 3.5077 1.1023 2.8101
C4 2.7490 1.5244 2.5517 2.1691 2.8059 1.1045 3.5077 1.1006 2.8101 1.1023
H5 2.3598 1.1021 2.1691 2.1691 2.5221 2.5221 2.5045 2.5045 3.0892 3.0892
H6 3.7353 2.1581 1.1045 2.8059 2.5221 2.6074 1.7876 3.8119 1.7887 3.1665
H7 3.7353 2.1581 2.8059 1.1045 2.5221 2.6074 3.8119 1.7876 3.1665 1.7887
H8 2.9256 2.1826 1.1006 3.5077 2.5045 1.7876 3.8119 4.3472 1.7877 3.8183
H9 2.9256 2.1826 3.5077 1.1006 2.5045 3.8119 1.7876 4.3472 3.8183 1.7877
H10 2.9755 2.1760 1.1023 2.8101 3.0892 1.7887 3.1665 1.7877 3.8183 2.6186
H11 2.9755 2.1760 2.8101 1.1023 3.0892 3.1665 1.7887 3.8183 1.7877 2.6186
Maximum atom distance is 4.3472Å 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 109.175 Cl1 C2 C4 109.175
C3 C2 C4 113.639
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.859 C2 C3 H6 109.312
C2 C3 H8 111.476 C2 C3 H10 110.852
C2 C4 H7 109.312 C2 C4 H9 111.476
C2 C4 H11 110.852 C3 C2 H5 110.313
C4 C2 H5 110.313 H6 C3 H8 108.328
H6 C3 H10 108.298 H7 C4 H9 108.328
H7 C4 H11 108.298 H8 C3 H10 108.487
H9 C4 H11 108.487

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