return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H6 (Cyclopropane) 1A1' D3H

1910171554
InChI=1S/C3H6/c1-2-3-1/h1-3H2 INChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8941 0.0000   0.7920 0.4150 0.0000
C2 0.7743 -0.4471 0.0000   -0.7554 0.4784 0.0000
C3 -0.7743 -0.4471 0.0000   -0.0366 -0.8934 0.0000
H4 0.0000 1.4862 0.9192   1.3165 0.6898 0.9192
H5 1.2871 -0.7431 0.9192   -1.2556 0.7952 0.9192
H6 -1.2871 -0.7431 0.9192   -0.0609 -1.4850 0.9192
H7 0.0000 1.4862 -0.9192   1.3165 0.6898 -0.9192
H8 1.2871 -0.7431 -0.9192   -1.2556 0.7952 -0.9192
H9 -1.2871 -0.7431 -0.9192   -0.0609 -1.4850 -0.9192
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5487 1.5487 1.0934 2.2764 2.2764 1.0934 2.2764 2.2764
C2 1.5487 1.5487 2.2764 1.0934 2.2764 2.2764 1.0934 2.2764
C3 1.5487 1.5487 2.2764 2.2764 1.0934 2.2764 2.2764 1.0934
H4 1.0934 2.2764 2.2764 2.5743 2.5743 1.8384 3.1633 3.1633
H5 2.2764 1.0934 2.2764 2.5743 2.5743 3.1633 1.8384 3.1633
H6 2.2764 2.2764 1.0934 2.5743 2.5743 3.1633 3.1633 1.8384
H7 1.0934 2.2764 2.2764 1.8384 3.1633 3.1633 2.5743 2.5743
H8 2.2764 1.0934 2.2764 3.1633 1.8384 3.1633 2.5743 2.5743
H9 2.2764 2.2764 1.0934 3.1633 3.1633 1.8384 2.5743 2.5743
Maximum atom distance is 3.1633Å between atoms H4 and H8.
picture of Cyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C3 C2 60.000
C2 C1 C3 60.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 117.969 C1 C2 H8 117.969
C1 C3 H6 117.969 C1 C3 H9 117.969
C2 C1 H4 117.969 C2 C1 H7 117.969
C2 C3 H6 117.969 C2 C3 H9 117.969
C3 C1 H4 117.969 C3 C1 H7 117.969
C3 C2 H5 117.969 C3 C2 H8 117.969
H4 C1 H7 114.422 H5 C2 H8 114.422
H6 C3 H9 114.422

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