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

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

wB97X-D/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8868 1.0255 0.0000   1.3550 0.0000 -0.0454
C2 0.5674 -0.0692 0.0000   -0.4104 0.0000 0.3979
C3 0.5674 -0.9074 1.2684   -1.0624 1.2684 -0.1289
C4 0.5674 -0.9074 -1.2684   -1.0624 -1.2684 -0.1289
H5 1.4209 0.6128 0.0000   -0.4163 0.0000 1.4904
H6 1.4682 -1.5315 1.2892   -2.1139 1.2892 0.1796
H7 1.4682 -1.5315 -1.2892   -2.1139 -1.2892 0.1796
H8 0.5616 -0.2773 2.1613   -0.5686 2.1613 0.2626
H9 0.5616 -0.2773 -2.1613   -0.5686 -2.1613 0.2626
H10 -0.3084 -1.5630 1.2985   -1.0220 1.2985 -1.2221
H11 -0.3084 -1.5630 -1.2985   -1.0220 -1.2985 -1.2221
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8202 2.7312 2.7312 2.3444 3.7076 3.7076 2.9098 2.9098 2.9532 2.9532
C2 1.8202 1.5203 1.5203 1.0925 2.1475 2.1475 2.1713 2.1713 2.1644 2.1644
C3 2.7312 1.5203 2.5368 2.1560 1.0961 2.7825 1.0929 3.4871 1.0944 2.7903
C4 2.7312 1.5203 2.5368 2.1560 2.7825 1.0961 3.4871 1.0929 2.7903 1.0944
H5 2.3444 1.0925 2.1560 2.1560 2.5024 2.5024 2.4904 2.4904 3.0677 3.0677
H6 3.7076 2.1475 1.0961 2.7825 2.5024 2.5784 1.7764 3.7817 1.7769 3.1390
H7 3.7076 2.1475 2.7825 1.0961 2.5024 2.5784 3.7817 1.7764 3.1390 1.7769
H8 2.9098 2.1713 1.0929 3.4871 2.4904 1.7764 3.7817 4.3227 1.7761 3.7922
H9 2.9098 2.1713 3.4871 1.0929 2.4904 3.7817 1.7764 4.3227 3.7922 1.7761
H10 2.9532 2.1644 1.0944 2.7903 3.0677 1.7769 3.1390 1.7761 3.7922 2.5970
H11 2.9532 2.1644 2.7903 1.0944 3.0677 3.1390 1.7769 3.7922 1.7761 2.5970
Maximum atom distance is 4.3227Å 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 109.365 Cl1 C2 C4 109.365
C3 C2 C4 113.085
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.846 C2 C3 H6 109.254
C2 C3 H8 111.334 C2 C3 H10 110.685
C2 C4 H7 109.254 C2 C4 H9 111.334
C2 C4 H11 110.685 C3 C2 H5 110.129
C4 C2 H5 110.129 H6 C3 H8 108.485
H6 C3 H10 108.423 H7 C4 H9 108.485
H7 C4 H11 108.423 H8 C3 H10 108.586
H9 C4 H11 108.586

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