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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/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9393   0.0000 0.0000 0.9393
C2 0.0000 1.2430 0.0000   1.1994 0.3263 0.0000
C3 1.0765 -0.6215 0.0000   -0.8823 0.8755 0.0000
C4 -1.0765 -0.6215 0.0000   -0.3171 -1.2019 0.0000
C5 0.0000 0.0000 -0.9393   0.0000 0.0000 -0.9393
H6 0.0000 0.0000 2.0337   0.0000 0.0000 2.0337
H7 0.0000 0.0000 -2.0337   0.0000 0.0000 -2.0337
H8 0.9073 1.8573 0.0000   1.5540 1.3631 0.0000
H9 -0.9073 1.8573 0.0000   2.0304 -0.3878 0.0000
H10 1.1548 -1.7144 0.0000   -1.9574 0.6642 0.0000
H11 2.0621 -0.1429 0.0000   -0.6793 1.9523 0.0000
H12 -2.0621 -0.1429 0.0000   0.4035 -2.0273 0.0000
H13 -1.1548 -1.7144 0.0000   -1.3511 -1.5644 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5580 1.5580 1.5580 1.8785 1.0944 2.9730 2.2705 2.2705 2.2705 2.2705 2.2705 2.2705
C2 1.5580 2.1529 2.1529 1.5580 2.3835 2.3835 1.0957 1.0957 3.1749 2.4846 2.4846 3.1749
C3 1.5580 2.1529 2.1529 1.5580 2.3835 2.3835 2.4846 3.1749 1.0957 1.0957 3.1749 2.4846
C4 1.5580 2.1529 2.1529 1.5580 2.3835 2.3835 3.1749 2.4846 2.4846 3.1749 1.0957 1.0957
C5 1.8785 1.5580 1.5580 1.5580 2.9730 1.0944 2.2705 2.2705 2.2705 2.2705 2.2705 2.2705
H6 1.0944 2.3835 2.3835 2.3835 2.9730 4.0674 2.8998 2.8998 2.8998 2.8998 2.8998 2.8998
H7 2.9730 2.3835 2.3835 2.3835 1.0944 4.0674 2.8998 2.8998 2.8998 2.8998 2.8998 2.8998
H8 2.2705 1.0957 2.4846 3.1749 2.2705 2.8998 2.8998 1.8146 3.5803 2.3097 3.5803 4.1242
H9 2.2705 1.0957 3.1749 2.4846 2.2705 2.8998 2.8998 1.8146 4.1242 3.5803 2.3097 3.5803
H10 2.2705 3.1749 1.0957 2.4846 2.2705 2.8998 2.8998 3.5803 4.1242 1.8146 3.5803 2.3097
H11 2.2705 2.4846 1.0957 3.1749 2.2705 2.8998 2.8998 2.3097 3.5803 1.8146 4.1242 3.5803
H12 2.2705 2.4846 3.1749 1.0957 2.2705 2.8998 2.8998 3.5803 2.3097 3.5803 4.1242 1.8146
H13 2.2705 3.1749 2.4846 1.0957 2.2705 2.8998 2.8998 4.1242 3.5803 2.3097 3.5803 1.8146
Maximum atom distance is 4.1242Å between atoms H11 and H12.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.153 C1 C3 C5 74.153
C1 C4 C5 74.153 C2 C1 C3 87.409
C2 C1 C4 87.409 C2 C5 C3 87.409
C2 C5 C4 87.409 C3 C1 C4 87.409
C3 C5 C4 87.409
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.572 C1 C2 H9 116.572
C1 C3 H10 116.572 C1 C3 H11 116.572
C1 C4 H12 116.572 C1 C4 H13 116.572
C2 C1 H6 127.077 C2 C5 H7 127.077
C3 C1 H6 127.077 C3 C5 H7 127.077
C4 C1 H6 127.077 C4 C5 H7 127.077
C5 C2 H8 116.572 C5 C2 H9 116.572
C5 C3 H10 116.572 C5 C3 H11 116.572
C5 C4 H12 116.572 C5 C4 H13 116.572
H8 C2 H9 111.795 H10 C3 H11 111.795
H12 C4 H13 111.795

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