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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

B2PLYP=FULLultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8954 1.0219 0.0000   1.3579 0.0000 -0.0449
C2 0.5735 -0.0706 0.0000   -0.4181 0.0000 0.3988
C3 0.5735 -0.9043 1.2715   -1.0630 1.2715 -0.1295
C4 0.5735 -0.9043 -1.2715   -1.0630 -1.2715 -0.1295
H5 1.4241 0.6255 0.0000   -0.4188 0.0000 1.4980
H6 1.4807 -1.5296 1.3000   -2.1216 1.3000 0.1758
H7 1.4807 -1.5296 -1.3000   -2.1216 -1.3000 0.1758
H8 0.5618 -0.2666 2.1658   -0.5623 2.1658 0.2656
H9 0.5618 -0.2666 -2.1658   -0.5623 -2.1658 0.2656
H10 -0.3056 -1.5650 1.3022   -1.0168 1.3022 -1.2283
H11 -0.3056 -1.5650 -1.3022   -1.0168 -1.3022 -1.2283
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8306 2.7358 2.7358 2.3531 3.7210 3.7210 2.9111 2.9111 2.9555 2.9555
C2 1.8306 1.5204 1.5204 1.0991 2.1544 2.1544 2.1747 2.1747 2.1683 2.1683
C3 2.7358 1.5204 2.5430 2.1634 1.1021 2.7976 1.0984 3.4960 1.1001 2.7988
C4 2.7358 1.5204 2.5430 2.1634 2.7976 1.1021 3.4960 1.0984 2.7988 1.1001
H5 2.3531 1.0991 2.1634 2.1634 2.5174 2.5174 2.4960 2.4960 3.0799 3.0799
H6 3.7210 2.1544 1.1021 2.7976 2.5174 2.6000 1.7857 3.8015 1.7866 3.1565
H7 3.7210 2.1544 2.7976 1.1021 2.5174 2.6000 3.8015 1.7857 3.1565 1.7866
H8 2.9111 2.1747 1.0984 3.4960 2.4960 1.7857 3.8015 4.3316 1.7844 3.8033
H9 2.9111 2.1747 3.4960 1.0984 2.4960 3.8015 1.7857 4.3316 3.8033 1.7844
H10 2.9555 2.1683 1.1001 2.7988 3.0799 1.7866 3.1565 1.7844 3.8033 2.6043
H11 2.9555 2.1683 2.7988 1.1001 3.0799 3.1565 1.7866 3.8033 1.7844 2.6043
Maximum atom distance is 4.3316Å 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 109.100 Cl1 C2 C4 109.100
C3 C2 C4 113.499
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.950 C2 C3 H6 109.433
C2 C3 H8 111.259 C2 C3 H10 110.644
C2 C4 H7 109.433 C2 C4 H9 111.259
C2 C4 H11 110.644 C3 C2 H5 110.320
C4 C2 H5 110.320 H6 C3 H8 108.485
H6 C3 H10 108.440 H7 C4 H9 108.485
H7 C4 H11 108.440 H8 C3 H10 108.508
H9 C4 H11 108.508

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