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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

CCD/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9395   0.0000 0.0000 0.9395
C2 0.0000 1.2367 0.0000   0.0000 1.2367 0.0000
C3 1.0710 -0.6184 0.0000   1.0710 -0.6184 0.0000
C4 -1.0710 -0.6184 0.0000   -1.0710 -0.6184 0.0000
C5 0.0000 0.0000 -0.9395   0.0000 0.0000 -0.9395
H6 0.0000 0.0000 2.0277   0.0000 0.0000 2.0277
H7 0.0000 0.0000 -2.0277   0.0000 0.0000 -2.0277
H8 0.9018 1.8506 0.0000   0.9018 1.8506 0.0000
H9 -0.9018 1.8506 0.0000   -0.9018 1.8506 0.0000
H10 1.1518 -1.7063 0.0000   1.1518 -1.7063 0.0000
H11 2.0535 -0.1443 0.0000   2.0535 -0.1443 0.0000
H12 -2.0535 -0.1443 0.0000   -2.0535 -0.1443 0.0000
H13 -1.1518 -1.7063 0.0000   -1.1518 -1.7063 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5531 1.5531 1.5531 1.8790 1.0883 2.9672 2.2628 2.2628 2.2628 2.2628 2.2628 2.2628
C2 1.5531 2.1420 2.1420 1.5531 2.3751 2.3751 1.0909 1.0909 3.1603 2.4747 2.4747 3.1603
C3 1.5531 2.1420 2.1420 1.5531 2.3751 2.3751 2.4747 3.1603 1.0909 1.0909 3.1603 2.4747
C4 1.5531 2.1420 2.1420 1.5531 2.3751 2.3751 3.1603 2.4747 2.4747 3.1603 1.0909 1.0909
C5 1.8790 1.5531 1.5531 1.5531 2.9672 1.0883 2.2628 2.2628 2.2628 2.2628 2.2628 2.2628
H6 1.0883 2.3751 2.3751 2.3751 2.9672 4.0555 2.8896 2.8896 2.8896 2.8896 2.8896 2.8896
H7 2.9672 2.3751 2.3751 2.3751 1.0883 4.0555 2.8896 2.8896 2.8896 2.8896 2.8896 2.8896
H8 2.2628 1.0909 2.4747 3.1603 2.2628 2.8896 2.8896 1.8036 3.5656 2.3035 3.5656 4.1071
H9 2.2628 1.0909 3.1603 2.4747 2.2628 2.8896 2.8896 1.8036 4.1071 3.5656 2.3035 3.5656
H10 2.2628 3.1603 1.0909 2.4747 2.2628 2.8896 2.8896 3.5656 4.1071 1.8036 3.5656 2.3035
H11 2.2628 2.4747 1.0909 3.1603 2.2628 2.8896 2.8896 2.3035 3.5656 1.8036 4.1071 3.5656
H12 2.2628 2.4747 3.1603 1.0909 2.2628 2.8896 2.8896 3.5656 2.3035 3.5656 4.1071 1.8036
H13 2.2628 3.1603 2.4747 1.0909 2.2628 2.8896 2.8896 4.1071 3.5656 2.3035 3.5656 1.8036
Maximum atom distance is 4.1071Å 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 74.445 C1 C3 C5 74.445
C1 C4 C5 74.445 C2 C1 C3 87.198
C2 C1 C4 87.198 C2 C5 C3 87.198
C2 C5 C4 87.198 C3 C1 C4 87.198
C3 C5 C4 87.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.621 C1 C2 H9 116.621
C1 C3 H10 116.621 C1 C3 H11 116.621
C1 C4 H12 116.621 C1 C4 H13 116.621
C2 C1 H6 127.223 C2 C5 H7 127.223
C3 C1 H6 127.223 C3 C5 H7 127.223
C4 C1 H6 127.223 C4 C5 H7 127.223
C5 C2 H8 116.621 C5 C2 H9 116.621
C5 C3 H10 116.621 C5 C3 H11 116.621
C5 C4 H12 116.621 C5 C4 H13 116.621
H8 C2 H9 111.512 H10 C3 H11 111.512
H12 C4 H13 111.512

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