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Geometry for C3H6 (Cyclopropane) 1A1' D3H

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

B2PLYP=FULL/aug-cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8676 0.0000   0.8623 0.0958 0.0000
C2 0.7514 -0.4338 0.0000   -0.5141 0.6989 0.0000
C3 -0.7514 -0.4338 0.0000   -0.3482 -0.7947 0.0000
H4 0.0000 1.4503 0.9072   1.4414 0.1602 0.9072
H5 1.2560 -0.7251 0.9072   -0.8594 1.1682 0.9072
H6 -1.2560 -0.7251 0.9072   -0.5820 -1.3284 0.9072
H7 0.0000 1.4503 -0.9072   1.4414 0.1602 -0.9072
H8 1.2560 -0.7251 -0.9072   -0.8594 1.1682 -0.9072
H9 -1.2560 -0.7251 -0.9072   -0.5820 -1.3284 -0.9072
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5028 1.5028 1.0782 2.2220 2.2220 1.0782 2.2220 2.2220
C2 1.5028 1.5028 2.2220 1.0782 2.2220 2.2220 1.0782 2.2220
C3 1.5028 1.5028 2.2220 2.2220 1.0782 2.2220 2.2220 1.0782
H4 1.0782 2.2220 2.2220 2.5120 2.5120 1.8144 3.0987 3.0987
H5 2.2220 1.0782 2.2220 2.5120 2.5120 3.0987 1.8144 3.0987
H6 2.2220 2.2220 1.0782 2.5120 2.5120 3.0987 3.0987 1.8144
H7 1.0782 2.2220 2.2220 1.8144 3.0987 3.0987 2.5120 2.5120
H8 2.2220 1.0782 2.2220 3.0987 1.8144 3.0987 2.5120 2.5120
H9 2.2220 2.2220 1.0782 3.0987 3.0987 1.8144 2.5120 2.5120
Maximum atom distance is 3.0987Å 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 117.904 C1 C2 H8 117.904
C1 C3 H6 117.904 C1 C3 H9 117.904
C2 C1 H4 117.904 C2 C1 H7 117.904
C2 C3 H6 117.904 C2 C3 H9 117.904
C3 C1 H4 117.904 C3 C1 H7 117.904
C3 C2 H5 117.904 C3 C2 H8 117.904
H4 C1 H7 114.581 H5 C2 H8 114.581
H6 C3 H9 114.581

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