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

BLYP/3-21G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8887 0.0000   0.7083 0.5368 0.0000
C2 0.7697 -0.4444 0.0000   -0.8191 0.3450 0.0000
C3 -0.7697 -0.4444 0.0000   0.1108 -0.8818 0.0000
H4 0.0000 1.4742 0.9200   1.1749 0.8905 0.9200
H5 1.2767 -0.7371 0.9200   -1.3586 0.5722 0.9200
H6 -1.2767 -0.7371 0.9200   0.1838 -1.4627 0.9200
H7 0.0000 1.4742 -0.9200   1.1749 0.8905 -0.9200
H8 1.2767 -0.7371 -0.9200   -1.3586 0.5722 -0.9200
H9 -1.2767 -0.7371 -0.9200   0.1838 -1.4627 -0.9200
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5393 1.5393 1.0905 2.2627 2.2627 1.0905 2.2627 2.2627
C2 1.5393 1.5393 2.2627 1.0905 2.2627 2.2627 1.0905 2.2627
C3 1.5393 1.5393 2.2627 2.2627 1.0905 2.2627 2.2627 1.0905
H4 1.0905 2.2627 2.2627 2.5534 2.5534 1.8400 3.1473 3.1473
H5 2.2627 1.0905 2.2627 2.5534 2.5534 3.1473 1.8400 3.1473
H6 2.2627 2.2627 1.0905 2.5534 2.5534 3.1473 3.1473 1.8400
H7 1.0905 2.2627 2.2627 1.8400 3.1473 3.1473 2.5534 2.5534
H8 2.2627 1.0905 2.2627 3.1473 1.8400 3.1473 2.5534 2.5534
H9 2.2627 2.2627 1.0905 3.1473 3.1473 1.8400 2.5534 2.5534
Maximum atom distance is 3.1473Å 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 117.707 C1 C2 H8 117.707
C1 C3 H6 117.707 C1 C3 H9 117.707
C2 C1 H4 117.707 C2 C1 H7 117.707
C2 C3 H6 117.707 C2 C3 H9 117.707
C3 C1 H4 117.707 C3 C1 H7 117.707
C3 C2 H5 117.707 C3 C2 H8 117.707
H4 C1 H7 115.057 H5 C2 H8 115.057
H6 C3 H9 115.057

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