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Geometry for C3H6 (Cyclopropane) 1A1' D3H

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

BLYP/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 0.8757 0.0000   -0.1796 0.8571 0.0000
C2 0.7584 -0.4379 0.0000   0.8321 -0.2730 0.0000
C3 -0.7584 -0.4379 0.0000   -0.6525 -0.5841 0.0000
H4 0.0000 1.4657 0.9128   -0.3007 1.4346 0.9128
H5 1.2694 -0.7329 0.9128   1.3927 -0.4569 0.9128
H6 -1.2694 -0.7329 0.9128   -1.0921 -0.9777 0.9128
H7 0.0000 1.4657 -0.9128   -0.3007 1.4346 -0.9128
H8 1.2694 -0.7329 -0.9128   1.3927 -0.4569 -0.9128
H9 -1.2694 -0.7329 -0.9128   -1.0921 -0.9777 -0.9128
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.5168 1.5168 1.0869 2.2432 2.2432 1.0869 2.2432 2.2432
C2 1.5168 1.5168 2.2432 1.0869 2.2432 2.2432 1.0869 2.2432
C3 1.5168 1.5168 2.2432 2.2432 1.0869 2.2432 2.2432 1.0869
H4 1.0869 2.2432 2.2432 2.5387 2.5387 1.8257 3.1270 3.1270
H5 2.2432 1.0869 2.2432 2.5387 2.5387 3.1270 1.8257 3.1270
H6 2.2432 2.2432 1.0869 2.5387 2.5387 3.1270 3.1270 1.8257
H7 1.0869 2.2432 2.2432 1.8257 3.1270 3.1270 2.5387 2.5387
H8 2.2432 1.0869 2.2432 3.1270 1.8257 3.1270 2.5387 2.5387
H9 2.2432 2.2432 1.0869 3.1270 3.1270 1.8257 2.5387 2.5387
Maximum atom distance is 3.1270Å 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 118.041 C1 C2 H8 118.041
C1 C3 H6 118.041 C1 C3 H9 118.041
C2 C1 H4 118.041 C2 C1 H7 118.041
C2 C3 H6 118.041 C2 C3 H9 118.041
C3 C1 H4 118.041 C3 C1 H7 118.041
C3 C2 H5 118.041 C3 C2 H8 118.041
H4 C1 H7 114.247 H5 C2 H8 114.247
H6 C3 H9 114.247

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