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Geometry for C3H6 (Cyclopropane) 1A1' D3H

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

PBEPBEultrafine/CEP-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8950 0.0000   -0.4386 0.7802 0.0000
C2 0.7751 -0.4475 0.0000   0.8950 -0.0103 0.0000
C3 -0.7751 -0.4475 0.0000   -0.4564 -0.7699 0.0000
H4 0.0000 1.4910 0.9250   -0.7306 1.2997 0.9250
H5 1.2912 -0.7455 0.9250   1.4909 -0.0171 0.9250
H6 -1.2912 -0.7455 0.9250   -0.7603 -1.2826 0.9250
H7 0.0000 1.4910 -0.9250   -0.7306 1.2997 -0.9250
H8 1.2912 -0.7455 -0.9250   1.4909 -0.0171 -0.9250
H9 -1.2912 -0.7455 -0.9250   -0.7603 -1.2826 -0.9250
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5503 1.5503 1.1003 2.2835 2.2835 1.1003 2.2835 2.2835
C2 1.5503 1.5503 2.2835 1.1003 2.2835 2.2835 1.1003 2.2835
C3 1.5503 1.5503 2.2835 2.2835 1.1003 2.2835 2.2835 1.1003
H4 1.1003 2.2835 2.2835 2.5825 2.5825 1.8500 3.1767 3.1767
H5 2.2835 1.1003 2.2835 2.5825 2.5825 3.1767 1.8500 3.1767
H6 2.2835 2.2835 1.1003 2.5825 2.5825 3.1767 3.1767 1.8500
H7 1.1003 2.2835 2.2835 1.8500 3.1767 3.1767 2.5825 2.5825
H8 2.2835 1.1003 2.2835 3.1767 1.8500 3.1767 2.5825 2.5825
H9 2.2835 2.2835 1.1003 3.1767 3.1767 1.8500 2.5825 2.5825
Maximum atom distance is 3.1767Å 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 117.972 C1 C2 H8 117.972
C1 C3 H6 117.972 C1 C3 H9 117.972
C2 C1 H4 117.972 C2 C1 H7 117.972
C2 C3 H6 117.972 C2 C3 H9 117.972
C3 C1 H4 117.972 C3 C1 H7 117.972
C3 C2 H5 117.972 C3 C2 H8 117.972
H4 C1 H7 114.414 H5 C2 H8 114.414
H6 C3 H9 114.414

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