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

HSEh1PBE/cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8676 0.0000   0.8231 0.2744 0.0000
C2 0.7514 -0.4338 0.0000   -0.6492 0.5756 0.0000
C3 -0.7514 -0.4338 0.0000   -0.1739 -0.8500 0.0000
H4 0.0000 1.4606 0.9170   1.3856 0.4619 0.9170
H5 1.2649 -0.7303 0.9170   -1.0928 0.9691 0.9170
H6 -1.2649 -0.7303 0.9170   -0.2928 -1.4310 0.9170
H7 0.0000 1.4606 -0.9170   1.3856 0.4619 -0.9170
H8 1.2649 -0.7303 -0.9170   -1.0928 0.9691 -0.9170
H9 -1.2649 -0.7303 -0.9170   -0.2928 -1.4310 -0.9170
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5028 1.5028 1.0921 2.2348 2.2348 1.0921 2.2348 2.2348
C2 1.5028 1.5028 2.2348 1.0921 2.2348 2.2348 1.0921 2.2348
C3 1.5028 1.5028 2.2348 2.2348 1.0921 2.2348 2.2348 1.0921
H4 1.0921 2.2348 2.2348 2.5298 2.5298 1.8341 3.1247 3.1247
H5 2.2348 1.0921 2.2348 2.5298 2.5298 3.1247 1.8341 3.1247
H6 2.2348 2.2348 1.0921 2.5298 2.5298 3.1247 3.1247 1.8341
H7 1.0921 2.2348 2.2348 1.8341 3.1247 3.1247 2.5298 2.5298
H8 2.2348 1.0921 2.2348 3.1247 1.8341 3.1247 2.5298 2.5298
H9 2.2348 2.2348 1.0921 3.1247 3.1247 1.8341 2.5298 2.5298
Maximum atom distance is 3.1247Å 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 118.051 C1 C2 H8 118.051
C1 C3 H6 118.051 C1 C3 H9 118.051
C2 C1 H4 118.051 C2 C1 H7 118.051
C2 C3 H6 118.051 C2 C3 H9 118.051
C3 C1 H4 118.051 C3 C1 H7 118.051
C3 C2 H5 118.051 C3 C2 H8 118.051
H4 C1 H7 114.223 H5 C2 H8 114.223
H6 C3 H9 114.223

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