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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

HF/CEP-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 0.9424   0.0000 0.0000 0.9424
C2 0.0000 1.2383 0.0000   1.2383 0.0000 0.0000
C3 1.0724 -0.6192 0.0000   -0.6192 1.0724 0.0000
C4 -1.0724 -0.6192 0.0000   -0.6192 -1.0724 0.0000
C5 0.0000 0.0000 -0.9424   0.0000 0.0000 -0.9424
H6 0.0000 0.0000 2.0306   0.0000 0.0000 2.0306
H7 0.0000 0.0000 -2.0306   0.0000 0.0000 -2.0306
H8 0.8984 1.8565 0.0000   1.8565 0.8984 0.0000
H9 -0.8984 1.8565 0.0000   1.8565 -0.8984 0.0000
H10 1.1585 -1.7063 0.0000   -1.7063 1.1585 0.0000
H11 2.0570 -0.1502 0.0000   -0.1502 2.0570 0.0000
H12 -2.0570 -0.1502 0.0000   -0.1502 -2.0570 0.0000
H13 -1.1585 -1.7063 0.0000   -1.7063 -1.1585 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5562 1.5562 1.5562 1.8849 1.0882 2.9730 2.2676 2.2676 2.2676 2.2676 2.2676 2.2676
C2 1.5562 2.1449 2.1449 1.5562 2.3784 2.3784 1.0906 1.0906 3.1644 2.4818 2.4818 3.1644
C3 1.5562 2.1449 2.1449 1.5562 2.3784 2.3784 2.4818 3.1644 1.0906 1.0906 3.1644 2.4818
C4 1.5562 2.1449 2.1449 1.5562 2.3784 2.3784 3.1644 2.4818 2.4818 3.1644 1.0906 1.0906
C5 1.8849 1.5562 1.5562 1.5562 2.9730 1.0882 2.2676 2.2676 2.2676 2.2676 2.2676 2.2676
H6 1.0882 2.3784 2.3784 2.3784 2.9730 4.0612 2.8943 2.8943 2.8943 2.8943 2.8943 2.8943
H7 2.9730 2.3784 2.3784 2.3784 1.0882 4.0612 2.8943 2.8943 2.8943 2.8943 2.8943 2.8943
H8 2.2676 1.0906 2.4818 3.1644 2.2676 2.8943 2.8943 1.7969 3.5723 2.3171 3.5723 4.1140
H9 2.2676 1.0906 3.1644 2.4818 2.2676 2.8943 2.8943 1.7969 4.1140 3.5723 2.3171 3.5723
H10 2.2676 3.1644 1.0906 2.4818 2.2676 2.8943 2.8943 3.5723 4.1140 1.7969 3.5723 2.3171
H11 2.2676 2.4818 1.0906 3.1644 2.2676 2.8943 2.8943 2.3171 3.5723 1.7969 4.1140 3.5723
H12 2.2676 2.4818 3.1644 1.0906 2.2676 2.8943 2.8943 3.5723 2.3171 3.5723 4.1140 1.7969
H13 2.2676 3.1644 2.4818 1.0906 2.2676 2.8943 2.8943 4.1140 3.5723 2.3171 3.5723 1.7969
Maximum atom distance is 4.1140Å 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 74.546 C1 C3 C5 74.546
C1 C4 C5 74.546 C2 C1 C3 87.126
C2 C1 C4 87.126 C2 C5 C3 87.126
C2 C5 C4 87.126 C3 C1 C4 87.126
C3 C5 C4 87.126
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.811 C1 C2 H9 116.811
C1 C3 H10 116.811 C1 C3 H11 116.811
C1 C4 H12 116.811 C1 C4 H13 116.811
C2 C1 H6 127.273 C2 C5 H7 127.273
C3 C1 H6 127.273 C3 C5 H7 127.273
C4 C1 H6 127.273 C4 C5 H7 127.273
C5 C2 H8 116.811 C5 C2 H9 116.811
C5 C3 H10 116.811 C5 C3 H11 116.811
C5 C4 H12 116.811 C5 C4 H13 116.811
H8 C2 H9 110.942 H10 C3 H11 110.942
H12 C4 H13 110.942

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