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Geometry for CH2ClCH2CH3 (Propane, 1-chloro-) 1A' anti

1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6110 0.0000   0.0674 -0.6072 0.0000
C2 0.9664 -0.5737 0.0000   -1.0238 0.4635 0.0000
C3 2.4351 -0.0876 0.0000   -2.4299 -0.1817 0.0000
Cl4 -1.7986 0.0087 0.0000   1.7886 0.1898 0.0000
H5 0.0900 1.2276 0.8970   0.0460 -1.2301 0.8970
H6 0.0900 1.2276 -0.8970   0.0460 -1.2301 -0.8970
H7 0.7775 -1.1976 -0.8826   -0.9050 1.1045 -0.8826
H8 0.7775 -1.1976 0.8826   -0.9050 1.1045 0.8826
H9 3.1202 -0.9442 0.0000   -3.2054 0.5941 0.0000
H10 2.6561 0.5190 -0.8885   -2.5826 -0.8090 -0.8885
H11 2.6561 0.5190 0.8885   -2.5826 -0.8090 0.8885
Atom - Atom Distances (Å)
  C1 C2 C3 Cl4 H5 H6 H7 H8 H9 H10 H11
C1 1.5288 2.5333 1.8967 1.0922 1.0922 2.1574 2.1574 3.4863 2.8023 2.8023
C2 1.5288 1.5471 2.8256 2.1948 2.1948 1.0972 1.0972 2.1855 2.1997 2.1997
C3 2.5333 1.5471 4.2348 2.8344 2.8344 2.1814 2.1814 1.0969 1.0983 1.0983
Cl4 1.8967 2.8256 4.2348 2.4201 2.4201 2.9784 2.9784 5.0103 4.5710 4.5710
H5 1.0922 2.1948 2.8344 2.4201 1.7939 3.0857 2.5209 3.8346 3.2055 2.6622
H6 1.0922 2.1948 2.8344 2.4201 1.7939 2.5209 3.0857 3.8346 2.6622 3.2055
H7 2.1574 1.0972 2.1814 2.9784 3.0857 2.5209 1.7651 2.5162 2.5448 3.1004
H8 2.1574 1.0972 2.1814 2.9784 2.5209 3.0857 1.7651 2.5162 3.1004 2.5448
H9 3.4863 2.1855 1.0969 5.0103 3.8346 3.8346 2.5162 2.5162 1.7737 1.7737
H10 2.8023 2.1997 1.0983 4.5710 3.2055 2.6622 2.5448 3.1004 1.7737 1.7770
H11 2.8023 2.1997 1.0983 4.5710 2.6622 3.2055 3.1004 2.5448 1.7737 1.7770
Maximum atom distance is 5.0103Å between atoms Cl4 and H9.
picture of Propane, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 110.895 C2 C1 Cl4 110.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.382 C1 C2 H8 109.382
C2 C1 H5 112.670 C2 C1 H6 112.670
C2 C3 H9 110.343 C2 C3 H10 111.382
C2 C3 H11 111.382 C3 C2 H7 110.000
C3 C2 H8 110.000 Cl4 C1 H5 104.916
Cl4 C1 H6 104.916 H5 C1 H6 110.417
H7 C2 H8 107.098 H9 C3 H10 107.797
H9 C3 H11 107.797 H10 C3 H11 107.990

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