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Geometry for C3H6 (Cyclopropane) 1A1' D3H

1910171554
InChI=1S/C3H6/c1-2-3-1/h1-3H2 INChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N

mPW1PW91/6-31G(2df,p)


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8663 0.0000   0.7174 0.4856 0.0000
C2 0.7503 -0.4332 0.0000   -0.7793 0.3785 0.0000
C3 -0.7503 -0.4332 0.0000   0.0619 -0.8641 0.0000
H4 0.0000 1.4553 0.9091   1.2051 0.8158 0.9091
H5 1.2603 -0.7276 0.9091   -1.3090 0.6358 0.9091
H6 -1.2603 -0.7276 0.9091   0.1039 -1.4515 0.9091
H7 0.0000 1.4553 -0.9091   1.2051 0.8158 -0.9091
H8 1.2603 -0.7276 -0.9091   -1.3090 0.6358 -0.9091
H9 -1.2603 -0.7276 -0.9091   0.1039 -1.4515 -0.9091
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5005 1.5005 1.0832 2.2261 2.2261 1.0832 2.2261 2.2261
C2 1.5005 1.5005 2.2261 1.0832 2.2261 2.2261 1.0832 2.2261
C3 1.5005 1.5005 2.2261 2.2261 1.0832 2.2261 2.2261 1.0832
H4 1.0832 2.2261 2.2261 2.5206 2.5206 1.8182 3.1079 3.1079
H5 2.2261 1.0832 2.2261 2.5206 2.5206 3.1079 1.8182 3.1079
H6 2.2261 2.2261 1.0832 2.5206 2.5206 3.1079 3.1079 1.8182
H7 1.0832 2.2261 2.2261 1.8182 3.1079 3.1079 2.5206 2.5206
H8 2.2261 1.0832 2.2261 3.1079 1.8182 3.1079 2.5206 2.5206
H9 2.2261 2.2261 1.0832 3.1079 3.1079 1.8182 2.5206 2.5206
Maximum atom distance is 3.1079Å 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 118.090 C1 C2 H8 118.090
C1 C3 H6 118.090 C1 C3 H9 118.090
C2 C1 H4 118.090 C2 C1 H7 118.090
C2 C3 H6 118.090 C2 C3 H9 118.090
C3 C1 H4 118.090 C3 C1 H7 118.090
C3 C2 H5 118.090 C3 C2 H8 118.090
H4 C1 H7 114.129 H5 C2 H8 114.129
H6 C3 H9 114.129

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