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

wB97X-D/6-31G(2df,p)


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8684 0.0000   0.8197 0.2866 0.0000
C2 0.7520 -0.4342 0.0000   -0.6580 0.5666 0.0000
C3 -0.7520 -0.4342 0.0000   -0.1617 -0.8532 0.0000
H4 0.0000 1.4563 0.9104   1.3747 0.4806 0.9104
H5 1.2612 -0.7281 0.9104   -1.1035 0.9503 0.9104
H6 -1.2612 -0.7281 0.9104   -0.2712 -1.4308 0.9104
H7 0.0000 1.4563 -0.9104   1.3747 0.4806 -0.9104
H8 1.2612 -0.7281 -0.9104   -1.1035 0.9503 -0.9104
H9 -1.2612 -0.7281 -0.9104   -0.2712 -1.4308 -0.9104
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5040 1.5040 1.0838 2.2290 2.2290 1.0838 2.2290 2.2290
C2 1.5040 1.5041 2.2290 1.0838 2.2290 2.2290 1.0838 2.2290
C3 1.5040 1.5041 2.2290 2.2290 1.0838 2.2290 2.2290 1.0838
H4 1.0838 2.2290 2.2290 2.5224 2.5224 1.8209 3.1109 3.1109
H5 2.2290 1.0838 2.2290 2.5224 2.5224 3.1109 1.8209 3.1109
H6 2.2290 2.2290 1.0838 2.5224 2.5224 3.1109 3.1109 1.8209
H7 1.0838 2.2290 2.2290 1.8209 3.1109 3.1109 2.5224 2.5224
H8 2.2290 1.0838 2.2290 3.1109 1.8209 3.1109 2.5224 2.5224
H9 2.2290 2.2290 1.0838 3.1109 3.1109 1.8209 2.5224 2.5224
Maximum atom distance is 3.1109Å 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 118.021 C1 C2 H8 118.021
C1 C3 H6 118.021 C1 C3 H9 118.021
C2 C1 H4 118.021 C2 C1 H7 118.021
C2 C3 H6 118.021 C2 C3 H9 118.021
C3 C1 H4 118.021 C3 C1 H7 118.021
C3 C2 H5 118.021 C3 C2 H8 118.021
H4 C1 H7 114.295 H5 C2 H8 114.295
H6 C3 H9 114.295

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