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Geometry for C3H6 (Cyclopropane) 1A1' D3H

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

B3LYPultrafine/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8732 0.0000   0.8732 0.0000 0.0000
C2 0.7562 -0.4366 0.0000   -0.4366 0.7562 0.0000
C3 -0.7562 -0.4366 0.0000   -0.4366 -0.7562 0.0000
H4 0.0000 1.4641 0.9153   1.4641 0.0000 0.9153
H5 1.2680 -0.7321 0.9153   -0.7321 1.2680 0.9153
H6 -1.2680 -0.7321 0.9153   -0.7321 -1.2680 0.9153
H7 0.0000 1.4641 -0.9153   1.4641 0.0000 -0.9153
H8 1.2680 -0.7321 -0.9153   -0.7321 1.2680 -0.9153
H9 -1.2680 -0.7321 -0.9153   -0.7321 -1.2680 -0.9153
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5123 1.5123 1.0895 2.2410 2.2410 1.0895 2.2410 2.2410
C2 1.5123 1.5123 2.2410 1.0895 2.2410 2.2410 1.0895 2.2410
C3 1.5123 1.5123 2.2410 2.2410 1.0895 2.2410 2.2410 1.0895
H4 1.0895 2.2410 2.2410 2.5360 2.5360 1.8305 3.1276 3.1276
H5 2.2410 1.0895 2.2410 2.5360 2.5360 3.1276 1.8305 3.1276
H6 2.2410 2.2410 1.0895 2.5360 2.5360 3.1276 3.1276 1.8305
H7 1.0895 2.2410 2.2410 1.8305 3.1276 3.1276 2.5360 2.5360
H8 2.2410 1.0895 2.2410 3.1276 1.8305 3.1276 2.5360 2.5360
H9 2.2410 2.2410 1.0895 3.1276 3.1276 1.8305 2.5360 2.5360
Maximum atom distance is 3.1276Å 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 118.020 C1 C2 H8 118.020
C1 C3 H6 118.020 C1 C3 H9 118.020
C2 C1 H4 118.020 C2 C1 H7 118.020
C2 C3 H6 118.020 C2 C3 H9 118.020
C3 C1 H4 118.020 C3 C1 H7 118.020
C3 C2 H5 118.020 C3 C2 H8 118.020
H4 C1 H7 114.299 H5 C2 H8 114.299
H6 C3 H9 114.299

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