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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N

B2PLYP/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9546   0.0000 0.0000 0.9546
C2 0.0000 1.2546 0.0000   1.2123 0.3230 0.0000
C3 1.0865 -0.6273 0.0000   -0.8859 0.8883 0.0000
C4 -1.0865 -0.6273 0.0000   -0.3264 -1.2114 0.0000
C5 0.0000 0.0000 -0.9546   0.0000 0.0000 -0.9546
H6 0.0000 0.0000 2.0441   0.0000 0.0000 2.0441
H7 0.0000 0.0000 -2.0441   0.0000 0.0000 -2.0441
H8 0.9051 1.8680 0.0000   1.5720 1.3555 0.0000
H9 -0.9051 1.8680 0.0000   2.0381 -0.3936 0.0000
H10 1.1652 -1.7178 0.0000   -1.9599 0.6836 0.0000
H11 2.0703 -0.1502 0.0000   -0.6782 1.9618 0.0000
H12 -2.0703 -0.1502 0.0000   0.3879 -2.0392 0.0000
H13 -1.1652 -1.7178 0.0000   -1.3599 -1.5683 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5765 1.5765 1.5765 1.9092 1.0895 2.9987 2.2847 2.2847 2.2847 2.2847 2.2847 2.2847
C2 1.5765 2.1730 2.1730 1.5765 2.3984 2.3984 1.0934 1.0934 3.1926 2.5019 2.5019 3.1926
C3 1.5765 2.1730 2.1730 1.5765 2.3984 2.3984 2.5019 3.1926 1.0934 1.0934 3.1926 2.5019
C4 1.5765 2.1730 2.1730 1.5765 2.3984 2.3984 3.1926 2.5019 2.5019 3.1926 1.0934 1.0934
C5 1.9092 1.5765 1.5765 1.5765 2.9987 1.0895 2.2847 2.2847 2.2847 2.2847 2.2847 2.2847
H6 1.0895 2.3984 2.3984 2.3984 2.9987 4.0882 2.9132 2.9132 2.9132 2.9132 2.9132 2.9132
H7 2.9987 2.3984 2.3984 2.3984 1.0895 4.0882 2.9132 2.9132 2.9132 2.9132 2.9132 2.9132
H8 2.2847 1.0934 2.5019 3.1926 2.2847 2.9132 2.9132 1.8101 3.5953 2.3304 3.5953 4.1406
H9 2.2847 1.0934 3.1926 2.5019 2.2847 2.9132 2.9132 1.8101 4.1406 3.5953 2.3304 3.5953
H10 2.2847 3.1926 1.0934 2.5019 2.2847 2.9132 2.9132 3.5953 4.1406 1.8101 3.5953 2.3304
H11 2.2847 2.5019 1.0934 3.1926 2.2847 2.9132 2.9132 2.3304 3.5953 1.8101 4.1406 3.5953
H12 2.2847 2.5019 3.1926 1.0934 2.2847 2.9132 2.9132 3.5953 2.3304 3.5953 4.1406 1.8101
H13 2.2847 3.1926 2.5019 1.0934 2.2847 2.9132 2.9132 4.1406 3.5953 2.3304 3.5953 1.8101
Maximum atom distance is 4.1406Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.535 C1 C3 C5 74.535
C1 C4 C5 74.535 C2 C1 C3 87.133
C2 C1 C4 87.133 C2 C5 C3 87.133
C2 C5 C4 87.133 C3 C1 C4 87.133
C3 C5 C4 87.133
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.519 C1 C2 H9 116.519
C1 C3 H10 116.519 C1 C3 H11 116.519
C1 C4 H12 116.519 C1 C4 H13 116.519
C2 C1 H6 127.268 C2 C5 H7 127.268
C3 C1 H6 127.268 C3 C5 H7 127.268
C4 C1 H6 127.268 C4 C5 H7 127.268
C5 C2 H8 116.519 C5 C2 H9 116.519
C5 C3 H10 116.519 C5 C3 H11 116.519
C5 C4 H12 116.519 C5 C4 H13 116.519
H8 C2 H9 111.742 H10 C3 H11 111.742
H12 C4 H13 111.742

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