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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8890 1.0230 0.0000   1.3545 0.0000 -0.0451
C2 0.5690 -0.0706 0.0000   -0.4135 0.0000 0.3972
C3 0.5690 -0.9046 1.2670   -1.0609 1.2670 -0.1286
C4 0.5690 -0.9046 -1.2670   -1.0609 -1.2670 -0.1286
H5 1.4161 0.6163 0.0000   -0.4143 0.0000 1.4878
H6 1.4689 -1.5270 1.2936   -2.1114 1.2936 0.1775
H7 1.4689 -1.5270 -1.2936   -2.1114 -1.2936 0.1775
H8 0.5615 -0.2758 2.1585   -0.5680 2.1585 0.2620
H9 0.5615 -0.2758 -2.1585   -0.5680 -2.1585 0.2620
H10 -0.3033 -1.5618 1.3000   -1.0211 1.3000 -1.2201
H11 -0.3033 -1.5618 -1.3000   -1.0211 -1.3000 -1.2201
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8225 2.7289 2.7289 2.3407 3.7062 3.7062 2.9069 2.9069 2.9520 2.9520
C2 1.8225 1.5169 1.5169 1.0906 2.1458 2.1458 2.1683 2.1683 2.1622 2.1622
C3 2.7289 1.5169 2.5339 2.1532 1.0945 2.7846 1.0911 3.4828 1.0927 2.7897
C4 2.7289 1.5169 2.5339 2.1532 2.7846 1.0945 3.4828 1.0911 2.7897 1.0927
H5 2.3407 1.0906 2.1532 2.1532 2.5041 2.5041 2.4871 2.4871 3.0645 3.0645
H6 3.7062 2.1458 1.0945 2.7846 2.5041 2.5872 1.7712 3.7824 1.7726 3.1415
H7 3.7062 2.1458 2.7846 1.0945 2.5041 2.5872 3.7824 1.7712 3.1415 1.7726
H8 2.9069 2.1683 1.0911 3.4828 2.4871 1.7712 3.7824 4.3171 1.7717 3.7899
H9 2.9069 2.1683 3.4828 1.0911 2.4871 3.7824 1.7712 4.3171 3.7899 1.7717
H10 2.9520 2.1622 1.0927 2.7897 3.0645 1.7726 3.1415 1.7717 3.7899 2.6001
H11 2.9520 2.1622 2.7897 1.0927 3.0645 3.1415 1.7726 3.7899 1.7717 2.6001
Maximum atom distance is 4.3171Å 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 109.265 Cl1 C2 C4 109.265
C3 C2 C4 113.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.807 C2 C3 H6 109.453
C2 C3 H8 111.445 C2 C3 H10 110.854
C2 C4 H7 109.453 C2 C4 H9 111.445
C2 C4 H11 110.854 C3 C2 H5 110.262
C4 C2 H5 110.262 H6 C3 H8 108.274
H6 C3 H10 108.279 H7 C4 H9 108.274
H7 C4 H11 108.279 H8 C3 H10 108.445
H9 C4 H11 108.445

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