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

QCISD/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8701 0.0000   0.8701 0.0000 0.0000
C2 0.7536 -0.4351 0.0000   -0.4351 0.7536 0.0000
C3 -0.7536 -0.4351 0.0000   -0.4351 -0.7536 0.0000
H4 0.0000 1.4623 0.9124   1.4623 0.0000 0.9124
H5 1.2664 -0.7312 0.9124   -0.7312 1.2664 0.9124
H6 -1.2664 -0.7312 0.9124   -0.7312 -1.2664 0.9124
H7 0.0000 1.4623 -0.9124   1.4623 0.0000 -0.9124
H8 1.2664 -0.7312 -0.9124   -0.7312 1.2664 -0.9124
H9 -1.2664 -0.7312 -0.9124   -0.7312 -1.2664 -0.9124
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5071 1.5071 1.0877 2.2362 2.2362 1.0877 2.2362 2.2362
C2 1.5071 1.5071 2.2362 1.0877 2.2362 2.2362 1.0877 2.2362
C3 1.5071 1.5071 2.2362 2.2362 1.0877 2.2362 2.2362 1.0877
H4 1.0877 2.2362 2.2362 2.5328 2.5328 1.8248 3.1217 3.1217
H5 2.2362 1.0877 2.2362 2.5328 2.5328 3.1217 1.8248 3.1217
H6 2.2362 2.2362 1.0877 2.5328 2.5328 3.1217 3.1217 1.8248
H7 1.0877 2.2362 2.2362 1.8248 3.1217 3.1217 2.5328 2.5328
H8 2.2362 1.0877 2.2362 3.1217 1.8248 3.1217 2.5328 2.5328
H9 2.2362 2.2362 1.0877 3.1217 3.1217 1.8248 2.5328 2.5328
Maximum atom distance is 3.1217Å 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 118.130 C1 C2 H8 118.130
C1 C3 H6 118.130 C1 C3 H9 118.130
C2 C1 H4 118.130 C2 C1 H7 118.130
C2 C3 H6 118.130 C2 C3 H9 118.130
C3 C1 H4 118.130 C3 C1 H7 118.130
C3 C2 H5 118.130 C3 C2 H8 118.130
H4 C1 H7 114.032 H5 C2 H8 114.032
H6 C3 H9 114.032

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