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

MP2/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8690 0.0000   0.7989 0.3421 0.0000
C2 0.7526 -0.4345 0.0000   -0.6957 0.5208 0.0000
C3 -0.7526 -0.4345 0.0000   -0.1031 -0.8629 0.0000
H4 0.0000 1.4526 0.9095   1.3353 0.5719 0.9095
H5 1.2580 -0.7263 0.9095   -1.1629 0.8705 0.9095
H6 -1.2580 -0.7263 0.9095   -0.1724 -1.4424 0.9095
H7 0.0000 1.4526 -0.9095   1.3353 0.5719 -0.9095
H8 1.2580 -0.7263 -0.9095   -1.1629 0.8705 -0.9095
H9 -1.2580 -0.7263 -0.9095   -0.1724 -1.4424 -0.9095
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5052 1.5052 1.0806 2.2260 2.2260 1.0806 2.2260 2.2260
C2 1.5052 1.5052 2.2260 1.0806 2.2260 2.2260 1.0806 2.2260
C3 1.5052 1.5052 2.2260 2.2260 1.0806 2.2260 2.2260 1.0806
H4 1.0806 2.2260 2.2260 2.5160 2.5160 1.8191 3.1047 3.1047
H5 2.2260 1.0806 2.2260 2.5160 2.5160 3.1047 1.8191 3.1047
H6 2.2260 2.2260 1.0806 2.5160 2.5160 3.1047 3.1047 1.8191
H7 1.0806 2.2260 2.2260 1.8191 3.1047 3.1047 2.5160 2.5160
H8 2.2260 1.0806 2.2260 3.1047 1.8191 3.1047 2.5160 2.5160
H9 2.2260 2.2260 1.0806 3.1047 3.1047 1.8191 2.5160 2.5160
Maximum atom distance is 3.1047Å between atoms H5 and H9.
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 117.883 C1 C2 H8 117.883
C1 C3 H6 117.883 C1 C3 H9 117.883
C2 C1 H4 117.883 C2 C1 H7 117.883
C2 C3 H6 117.883 C2 C3 H9 117.883
C3 C1 H4 117.883 C3 C1 H7 117.883
C3 C2 H5 117.883 C3 C2 H8 117.883
H4 C1 H7 114.630 H5 C2 H8 114.630
H6 C3 H9 114.630

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