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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

TPSSh/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 0.9389   0.0000 0.0000 0.9389
C2 0.0000 1.2371 0.0000   1.2371 0.0000 0.0000
C3 1.0713 -0.6185 0.0000   -0.6185 1.0713 0.0000
C4 -1.0713 -0.6185 0.0000   -0.6185 -1.0713 0.0000
C5 0.0000 0.0000 -0.9389   0.0000 0.0000 -0.9389
H6 0.0000 0.0000 2.0320   0.0000 0.0000 2.0320
H7 0.0000 0.0000 -2.0320   0.0000 0.0000 -2.0320
H8 0.9058 1.8531 0.0000   1.8531 0.9058 0.0000
H9 -0.9058 1.8531 0.0000   1.8531 -0.9058 0.0000
H10 1.1519 -1.7110 0.0000   -1.7110 1.1519 0.0000
H11 2.0577 -0.1421 0.0000   -0.1421 2.0577 0.0000
H12 -2.0577 -0.1421 0.0000   -0.1421 -2.0577 0.0000
H13 -1.1519 -1.7110 0.0000   -1.7110 -1.1519 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5530 1.5530 1.5530 1.8777 1.0931 2.9709 2.2663 2.2663 2.2663 2.2663 2.2663 2.2663
C2 1.5530 2.1427 2.1427 1.5530 2.3789 2.3789 1.0954 1.0954 3.1651 2.4772 2.4772 3.1651
C3 1.5530 2.1427 2.1427 1.5530 2.3789 2.3789 2.4772 3.1651 1.0954 1.0954 3.1651 2.4772
C4 1.5530 2.1427 2.1427 1.5530 2.3789 2.3789 3.1651 2.4772 2.4772 3.1651 1.0954 1.0954
C5 1.8777 1.5530 1.5530 1.5530 2.9709 1.0931 2.2663 2.2663 2.2663 2.2663 2.2663 2.2663
H6 1.0931 2.3789 2.3789 2.3789 2.9709 4.0640 2.8954 2.8954 2.8954 2.8954 2.8954 2.8954
H7 2.9709 2.3789 2.3789 2.3789 1.0931 4.0640 2.8954 2.8954 2.8954 2.8954 2.8954 2.8954
H8 2.2663 1.0954 2.4772 3.1651 2.2663 2.8954 2.8954 1.8116 3.5726 2.3039 3.5726 4.1155
H9 2.2663 1.0954 3.1651 2.4772 2.2663 2.8954 2.8954 1.8116 4.1155 3.5726 2.3039 3.5726
H10 2.2663 3.1651 1.0954 2.4772 2.2663 2.8954 2.8954 3.5726 4.1155 1.8116 3.5726 2.3039
H11 2.2663 2.4772 1.0954 3.1651 2.2663 2.8954 2.8954 2.3039 3.5726 1.8116 4.1155 3.5726
H12 2.2663 2.4772 3.1651 1.0954 2.2663 2.8954 2.8954 3.5726 2.3039 3.5726 4.1155 1.8116
H13 2.2663 3.1651 2.4772 1.0954 2.2663 2.8954 2.8954 4.1155 3.5726 2.3039 3.5726 1.8116
Maximum atom distance is 4.1155Å 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 74.393 C1 C3 C5 74.393
C1 C4 C5 74.393 C2 C1 C3 87.236
C2 C1 C4 87.236 C2 C5 C3 87.236
C2 C5 C4 87.236 C3 C1 C4 87.236
C3 C5 C4 87.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.613 C1 C2 H9 116.613
C1 C3 H10 116.613 C1 C3 H11 116.613
C1 C4 H12 116.613 C1 C4 H13 116.613
C2 C1 H6 127.196 C2 C5 H7 127.196
C3 C1 H6 127.196 C3 C5 H7 127.196
C4 C1 H6 127.196 C4 C5 H7 127.196
C5 C2 H8 116.613 C5 C2 H9 116.613
C5 C3 H10 116.613 C5 C3 H11 116.613
C5 C4 H12 116.613 C5 C4 H13 116.613
H8 C2 H9 111.562 H10 C3 H11 111.562
H12 C4 H13 111.562

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