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/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 0.8674 0.0000   -0.4212 0.7582 0.0000
C2 0.7512 -0.4337 0.0000   0.8673 -0.0143 0.0000
C3 -0.7512 -0.4337 0.0000   -0.4460 -0.7439 0.0000
H4 0.0000 1.4573 0.9116   -0.7077 1.2739 0.9116
H5 1.2620 -0.7286 0.9116   1.4571 -0.0240 0.9116
H6 -1.2620 -0.7286 0.9116   -0.7494 -1.2498 0.9116
H7 0.0000 1.4573 -0.9116   -0.7077 1.2739 -0.9116
H8 1.2620 -0.7286 -0.9116   1.4571 -0.0240 -0.9116
H9 -1.2620 -0.7286 -0.9116   -0.7494 -1.2498 -0.9116
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5023 1.5023 1.0858 2.2296 2.2296 1.0858 2.2296 2.2296
C2 1.5023 1.5024 2.2296 1.0858 2.2296 2.2296 1.0858 2.2296
C3 1.5023 1.5024 2.2296 2.2296 1.0858 2.2296 2.2296 1.0858
H4 1.0858 2.2296 2.2296 2.5241 2.5241 1.8231 3.1136 3.1136
H5 2.2296 1.0858 2.2296 2.5241 2.5241 3.1136 1.8231 3.1136
H6 2.2296 2.2296 1.0858 2.5241 2.5241 3.1136 3.1136 1.8231
H7 1.0858 2.2296 2.2296 1.8231 3.1136 3.1136 2.5241 2.5241
H8 2.2296 1.0858 2.2296 3.1136 1.8231 3.1136 2.5241 2.5241
H9 2.2296 2.2296 1.0858 3.1136 3.1136 1.8231 2.5241 2.5241
Maximum atom distance is 3.1136Å 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 118.066 C1 C2 H8 118.066
C1 C3 H6 118.066 C1 C3 H9 118.066
C2 C1 H4 118.066 C2 C1 H7 118.066
C2 C3 H6 118.066 C2 C3 H9 118.066
C3 C1 H4 118.066 C3 C1 H7 118.066
C3 C2 H5 118.066 C3 C2 H8 118.066
H4 C1 H7 114.186 H5 C2 H8 114.186
H6 C3 H9 114.186

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