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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

B97D3/6-31+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 0.9405   0.0000 0.0000 0.9405
C2 0.0000 1.2442 0.0000   1.2442 0.0000 0.0000
C3 1.0775 -0.6221 0.0000   -0.6221 1.0775 0.0000
C4 -1.0775 -0.6221 0.0000   -0.6221 -1.0775 0.0000
C5 0.0000 0.0000 -0.9405   0.0000 0.0000 -0.9405
H6 0.0000 0.0000 2.0381   0.0000 0.0000 2.0381
H7 0.0000 0.0000 -2.0381   0.0000 0.0000 -2.0381
H8 0.9089 1.8624 0.0000   1.8624 0.9089 0.0000
H9 -0.9089 1.8624 0.0000   1.8624 -0.9089 0.0000
H10 1.1584 -1.7184 0.0000   -1.7184 1.1584 0.0000
H11 2.0673 -0.1440 0.0000   -0.1440 2.0673 0.0000
H12 -2.0673 -0.1440 0.0000   -0.1440 -2.0673 0.0000
H13 -1.1584 -1.7184 0.0000   -1.7184 -1.1584 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5597 1.5597 1.5597 1.8811 1.0976 2.9787 2.2758 2.2758 2.2758 2.2758 2.2758 2.2758
C2 1.5597 2.1550 2.1550 1.5597 2.3879 2.3879 1.0992 1.0992 3.1810 2.4902 2.4902 3.1810
C3 1.5597 2.1550 2.1550 1.5597 2.3879 2.3879 2.4902 3.1810 1.0992 1.0992 3.1810 2.4902
C4 1.5597 2.1550 2.1550 1.5597 2.3879 2.3879 3.1810 2.4902 2.4902 3.1810 1.0992 1.0992
C5 1.8811 1.5597 1.5597 1.5597 2.9787 1.0976 2.2758 2.2758 2.2758 2.2758 2.2758 2.2758
H6 1.0976 2.3879 2.3879 2.3879 2.9787 4.0763 2.9067 2.9067 2.9067 2.9067 2.9067 2.9067
H7 2.9787 2.3879 2.3879 2.3879 1.0976 4.0763 2.9067 2.9067 2.9067 2.9067 2.9067 2.9067
H8 2.2758 1.0992 2.4902 3.1810 2.2758 2.9067 2.9067 1.8179 3.5894 2.3168 3.5894 4.1347
H9 2.2758 1.0992 3.1810 2.4902 2.2758 2.9067 2.9067 1.8179 4.1347 3.5894 2.3168 3.5894
H10 2.2758 3.1810 1.0992 2.4902 2.2758 2.9067 2.9067 3.5894 4.1347 1.8179 3.5894 2.3168
H11 2.2758 2.4902 1.0992 3.1810 2.2758 2.9067 2.9067 2.3168 3.5894 1.8179 4.1347 3.5894
H12 2.2758 2.4902 3.1810 1.0992 2.2758 2.9067 2.9067 3.5894 2.3168 3.5894 4.1347 1.8179
H13 2.2758 3.1810 2.4902 1.0992 2.2758 2.9067 2.9067 4.1347 3.5894 2.3168 3.5894 1.8179
Maximum atom distance is 4.1347Å 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 74.174 C1 C3 C5 74.174
C1 C4 C5 74.174 C2 C1 C3 87.394
C2 C1 C4 87.394 C2 C5 C3 87.394
C2 C5 C4 87.394 C3 C1 C4 87.394
C3 C5 C4 87.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.655 C1 C2 H9 116.655
C1 C3 H10 116.655 C1 C3 H11 116.655
C1 C4 H12 116.655 C1 C4 H13 116.655
C2 C1 H6 127.087 C2 C5 H7 127.087
C3 C1 H6 127.087 C3 C5 H7 127.087
C4 C1 H6 127.087 C4 C5 H7 127.087
C5 C2 H8 116.655 C5 C2 H9 116.655
C5 C3 H10 116.655 C5 C3 H11 116.655
C5 C4 H12 116.655 C5 C4 H13 116.655
H8 C2 H9 111.561 H10 C3 H11 111.561
H12 C4 H13 111.561

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