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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

mPW1PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8881 1.0205 0.0000   -0.5587 -0.6903 1.0205
C2 0.5683 -0.0735 0.0000   0.3576 0.4418 -0.0735
C3 0.5683 -0.9018 1.2680   1.3432 -0.3560 -0.9018
C4 0.5683 -0.9018 -1.2680   -0.6281 1.2395 -0.9018
H5 1.4198 0.6211 0.0000   0.8932 1.1036 0.6211
H6 1.4743 -1.5270 1.2988   1.9371 0.3288 -1.5270
H7 1.4743 -1.5270 -1.2988   -0.0821 1.9631 -1.5270
H8 0.5584 -0.2641 2.1612   2.0312 -0.9256 -0.2641
H9 0.5584 -0.2641 -2.1612   -1.3287 1.7937 -0.2641
H10 -0.3091 -1.5630 1.3030   0.8184 -1.0600 -1.5630
H11 -0.3091 -1.5630 -1.3030   -1.2073 0.5795 -1.5630
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8215 2.7248 2.7248 2.3422 3.7091 3.7091 2.9006 2.9006 2.9509 2.9509
C2 1.8215 1.5146 1.5146 1.0989 2.1495 2.1495 2.1696 2.1696 2.1649 2.1649
C3 2.7248 1.5146 2.5361 2.1569 1.1012 2.7929 1.0975 3.4881 1.0993 2.7960
C4 2.7248 1.5146 2.5361 2.1569 2.7929 1.1012 3.4881 1.0975 2.7960 1.0993
H5 2.3422 1.0989 2.1569 2.1569 2.5109 2.5109 2.4893 2.4893 3.0753 3.0753
H6 3.7091 2.1495 1.1012 2.7929 2.5109 2.5977 1.7826 3.7955 1.7837 3.1546
H7 3.7091 2.1495 2.7929 1.1012 2.5109 2.5977 3.7955 1.7826 3.1546 1.7837
H8 2.9006 2.1696 1.0975 3.4881 2.4893 1.7826 3.7955 4.3225 1.7822 3.8001
H9 2.9006 2.1696 3.4881 1.0975 2.4893 3.7955 1.7826 4.3225 3.8001 1.7822
H10 2.9509 2.1649 1.0993 2.7960 3.0753 1.7837 3.1546 1.7822 3.8001 2.6060
H11 2.9509 2.1649 2.7960 1.0993 3.0753 3.1546 1.7837 3.8001 1.7822 2.6060
Maximum atom distance is 4.3225Å 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 113.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.895 C2 C3 H6 109.509
C2 C3 H8 111.321 C2 C3 H10 110.831
C2 C4 H7 109.509 C2 C4 H9 111.321
C2 C4 H11 110.831 C3 C2 H5 110.224
C4 C2 H5 110.224 H6 C3 H8 108.336
H6 C3 H10 108.315 H7 C4 H9 108.336
H7 C4 H11 108.315 H8 C3 H10 108.443
H9 C4 H11 108.443

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