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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8861 1.0073 0.0000   -0.5645 -0.6830 1.0073
C2 0.5679 -0.0559 0.0000   0.3618 0.4377 -0.0559
C3 0.5679 -0.8960 1.2640   1.3360 -0.3675 -0.8960
C4 0.5679 -0.8960 -1.2640   -0.6125 1.2429 -0.8960
H5 1.4153 0.6307 0.0000   0.9016 1.0910 0.6307
H6 1.4657 -1.5183 1.2879   1.9265 0.3093 -1.5183
H7 1.4657 -1.5183 -1.2879   -0.0590 1.9503 -1.5183
H8 0.5547 -0.2681 2.1542   2.0139 -0.9448 -0.2681
H9 0.5547 -0.2681 -2.1542   -1.3072 1.7999 -0.2681
H10 -0.3069 -1.5474 1.2852   0.7951 -1.0553 -1.5474
H11 -0.3069 -1.5474 -1.2852   -1.1862 0.5821 -1.5474
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8012 2.7082 2.7082 2.3320 3.6835 3.6835 2.8885 2.8885 2.9178 2.9178
C2 1.8012 1.5177 1.5177 1.0907 2.1455 2.1455 2.1647 2.1647 2.1544 2.1544
C3 2.7082 1.5177 2.5279 2.1556 1.0927 2.7759 1.0895 3.4754 1.0909 2.7726
C4 2.7082 1.5177 2.5279 2.1556 2.7759 1.0927 3.4754 1.0895 2.7726 1.0909
H5 2.3320 1.0907 2.1556 2.1556 2.5058 2.5058 2.4878 2.4878 3.0597 3.0597
H6 3.6835 2.1455 1.0927 2.7759 2.5058 2.5758 1.7730 3.7738 1.7729 3.1247
H7 3.6835 2.1455 2.7759 1.0927 2.5058 2.5758 3.7738 1.7730 3.1247 1.7729
H8 2.8885 2.1647 1.0895 3.4754 2.4878 1.7730 3.7738 4.3085 1.7704 3.7694
H9 2.8885 2.1647 3.4754 1.0895 2.4878 3.7738 1.7730 4.3085 3.7694 1.7704
H10 2.9178 2.1544 1.0909 2.7726 3.0597 1.7729 3.1247 1.7704 3.7694 2.5703
H11 2.9178 2.1544 2.7726 1.0909 3.0597 3.1247 1.7729 3.7694 1.7704 2.5703
Maximum atom distance is 4.3085Å 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 109.070 Cl1 C2 C4 109.070
C3 C2 C4 112.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.920 C2 C3 H6 109.480
C2 C3 H8 111.195 C2 C3 H10 110.286
C2 C4 H7 109.480 C2 C4 H9 111.195
C2 C4 H11 110.286 C3 C2 H5 110.393
C4 C2 H5 110.393 H6 C3 H8 108.676
H6 C3 H10 108.570 H7 C4 H9 108.676
H7 C4 H11 108.570 H8 C3 H10 108.576
H9 C4 H11 108.576

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