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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

B97D3/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 0.0000 0.9418   0.0000 0.0000 0.9418
C2 0.0000 1.2460 0.0000   1.2460 0.0000 0.0000
C3 1.0791 -0.6230 0.0000   -0.6230 1.0791 0.0000
C4 -1.0791 -0.6230 0.0000   -0.6230 -1.0791 0.0000
C5 0.0000 0.0000 -0.9418   0.0000 0.0000 -0.9418
H6 0.0000 0.0000 2.0435   0.0000 0.0000 2.0435
H7 0.0000 0.0000 -2.0435   0.0000 0.0000 -2.0435
H8 0.9114 1.8660 0.0000   1.8660 0.9114 0.0000
H9 -0.9114 1.8660 0.0000   1.8660 -0.9114 0.0000
H10 1.1603 -1.7223 0.0000   -1.7223 1.1603 0.0000
H11 2.0717 -0.1437 0.0000   -0.1437 2.0717 0.0000
H12 -2.0717 -0.1437 0.0000   -0.1437 -2.0717 0.0000
H13 -1.1603 -1.7223 0.0000   -1.7223 -1.1603 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5619 1.5619 1.5619 1.8835 1.1017 2.9853 2.2802 2.2802 2.2802 2.2802 2.2802 2.2802
C2 1.5619 2.1582 2.1582 1.5619 2.3934 2.3934 1.1023 1.1023 3.1870 2.4946 2.4946 3.1870
C3 1.5619 2.1582 2.1582 1.5619 2.3934 2.3934 2.4946 3.1870 1.1023 1.1023 3.1870 2.4946
C4 1.5619 2.1582 2.1582 1.5619 2.3934 2.3934 3.1870 2.4946 2.4946 3.1870 1.1023 1.1023
C5 1.8835 1.5619 1.5619 1.5619 2.9853 1.1017 2.2802 2.2802 2.2802 2.2802 2.2802 2.2802
H6 1.1017 2.3934 2.3934 2.3934 2.9853 4.0870 2.9135 2.9135 2.9135 2.9135 2.9135 2.9135
H7 2.9853 2.3934 2.3934 2.3934 1.1017 4.0870 2.9135 2.9135 2.9135 2.9135 2.9135 2.9135
H8 2.2802 1.1023 2.4946 3.1870 2.2802 2.9135 2.9135 1.8229 3.5969 2.3205 3.5969 4.1434
H9 2.2802 1.1023 3.1870 2.4946 2.2802 2.9135 2.9135 1.8229 4.1434 3.5969 2.3205 3.5969
H10 2.2802 3.1870 1.1023 2.4946 2.2802 2.9135 2.9135 3.5969 4.1434 1.8229 3.5969 2.3205
H11 2.2802 2.4946 1.1023 3.1870 2.2802 2.9135 2.9135 2.3205 3.5969 1.8229 4.1434 3.5969
H12 2.2802 2.4946 3.1870 1.1023 2.2802 2.9135 2.9135 3.5969 2.3205 3.5969 4.1434 1.8229
H13 2.2802 3.1870 2.4946 1.1023 2.2802 2.9135 2.9135 4.1434 3.5969 2.3205 3.5969 1.8229
Maximum atom distance is 4.1434Å 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 74.165 C1 C3 C5 74.165
C1 C4 C5 74.165 C2 C1 C3 87.401
C2 C1 C4 87.401 C2 C5 C3 87.401
C2 C5 C4 87.401 C3 C1 C4 87.401
C3 C5 C4 87.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.659 C1 C2 H9 116.659
C1 C3 H10 116.659 C1 C3 H11 116.659
C1 C4 H12 116.659 C1 C4 H13 116.659
C2 C1 H6 127.083 C2 C5 H7 127.083
C3 C1 H6 127.083 C3 C5 H7 127.083
C4 C1 H6 127.083 C4 C5 H7 127.083
C5 C2 H8 116.659 C5 C2 H9 116.659
C5 C3 H10 116.659 C5 C3 H11 116.659
C5 C4 H12 116.659 C5 C4 H13 116.659
H8 C2 H9 111.555 H10 C3 H11 111.555
H12 C4 H13 111.555

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