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

PBEPBE/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8710 0.0000   0.8332 0.2537 0.0000
C2 0.7543 -0.4355 0.0000   -0.6363 0.5947 0.0000
C3 -0.7543 -0.4355 0.0000   -0.1969 -0.8484 0.0000
H4 0.0000 1.4619 0.9150   1.3985 0.4258 0.9150
H5 1.2661 -0.7310 0.9150   -1.0680 0.9983 0.9150
H6 -1.2661 -0.7310 0.9150   -0.3305 -1.4241 0.9150
H7 0.0000 1.4619 -0.9150   1.3985 0.4258 -0.9150
H8 1.2661 -0.7310 -0.9150   -1.0680 0.9983 -0.9150
H9 -1.2661 -0.7310 -0.9150   -0.3305 -1.4241 -0.9150
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5086 1.5086 1.0892 2.2375 2.2375 1.0892 2.2375 2.2375
C2 1.5086 1.5086 2.2375 1.0892 2.2375 2.2375 1.0892 2.2375
C3 1.5086 1.5086 2.2375 2.2375 1.0892 2.2375 2.2375 1.0892
H4 1.0892 2.2375 2.2375 2.5321 2.5321 1.8299 3.1241 3.1241
H5 2.2375 1.0892 2.2375 2.5321 2.5321 3.1241 1.8299 3.1241
H6 2.2375 2.2375 1.0892 2.5321 2.5321 3.1241 3.1241 1.8299
H7 1.0892 2.2375 2.2375 1.8299 3.1241 3.1241 2.5321 2.5321
H8 2.2375 1.0892 2.2375 3.1241 1.8299 3.1241 2.5321 2.5321
H9 2.2375 2.2375 1.0892 3.1241 3.1241 1.8299 2.5321 2.5321
Maximum atom distance is 3.1241Å 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 118.024 C1 C2 H8 118.024
C1 C3 H6 118.024 C1 C3 H9 118.024
C2 C1 H4 118.024 C2 C1 H7 118.024
C2 C3 H6 118.024 C2 C3 H9 118.024
C3 C1 H4 118.024 C3 C1 H7 118.024
C3 C2 H5 118.024 C3 C2 H8 118.024
H4 C1 H7 114.288 H5 C2 H8 114.288
H6 C3 H9 114.288

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