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Geometry for C3H6 (Cyclopropane) 1A1' D3H

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

B3LYP/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8684 0.0000   0.7982 0.3421 0.0000
C2 0.7520 -0.4342 0.0000   -0.6953 0.5202 0.0000
C3 -0.7520 -0.4342 0.0000   -0.1028 -0.8623 0.0000
H4 0.0000 1.4554 0.9075   1.3378 0.5733 0.9075
H5 1.2604 -0.7277 0.9075   -1.1654 0.8719 0.9075
H6 -1.2604 -0.7277 0.9075   -0.1724 -1.4452 0.9075
H7 0.0000 1.4554 -0.9075   1.3378 0.5733 -0.9075
H8 1.2604 -0.7277 -0.9075   -1.1654 0.8719 -0.9075
H9 -1.2604 -0.7277 -0.9075   -0.1724 -1.4452 -0.9075
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5041 1.5041 1.0808 2.2271 2.2271 1.0808 2.2271 2.2271
C2 1.5041 1.5041 2.2271 1.0808 2.2271 2.2271 1.0808 2.2271
C3 1.5041 1.5041 2.2271 2.2271 1.0808 2.2271 2.2271 1.0808
H4 1.0808 2.2271 2.2271 2.5209 2.5209 1.8150 3.1063 3.1063
H5 2.2271 1.0808 2.2271 2.5209 2.5209 3.1063 1.8150 3.1063
H6 2.2271 2.2271 1.0808 2.5209 2.5209 3.1063 3.1063 1.8150
H7 1.0808 2.2271 2.2271 1.8150 3.1063 3.1063 2.5209 2.5209
H8 2.2271 1.0808 2.2271 3.1063 1.8150 3.1063 2.5209 2.5209
H9 2.2271 2.2271 1.0808 3.1063 3.1063 1.8150 2.5209 2.5209
Maximum atom distance is 3.1063Å 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 118.059 C1 C2 H8 118.059
C1 C3 H6 118.059 C1 C3 H9 118.059
C2 C1 H4 118.059 C2 C1 H7 118.059
C2 C3 H6 118.059 C2 C3 H9 118.059
C3 C1 H4 118.059 C3 C1 H7 118.059
C3 C2 H5 118.059 C3 C2 H8 118.059
H4 C1 H7 114.203 H5 C2 H8 114.203
H6 C3 H9 114.203

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