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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

QCISD(T)/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 0.9501   0.0000 0.0000 0.9501
C2 0.0000 1.2471 0.0000   0.0000 1.2471 0.0000
C3 1.0800 -0.6236 0.0000   1.0800 -0.6236 0.0000
C4 -1.0800 -0.6236 0.0000   -1.0800 -0.6236 0.0000
C5 0.0000 0.0000 -0.9501   0.0000 0.0000 -0.9501
H6 0.0000 0.0000 2.0540   0.0000 0.0000 2.0540
H7 0.0000 0.0000 -2.0540   0.0000 0.0000 -2.0540
H8 0.9159 1.8675 0.0000   0.9159 1.8675 0.0000
H9 -0.9159 1.8675 0.0000   -0.9159 1.8675 0.0000
H10 1.1594 -1.7270 0.0000   1.1594 -1.7270 0.0000
H11 2.0753 -0.1405 0.0000   2.0753 -0.1405 0.0000
H12 -2.0753 -0.1405 0.0000   -2.0753 -0.1405 0.0000
H13 -1.1594 -1.7270 0.0000   -1.1594 -1.7270 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5678 1.5678 1.5678 1.9002 1.1039 3.0042 2.2868 2.2868 2.2868 2.2868 2.2868 2.2868
C2 1.5678 2.1601 2.1601 1.5678 2.4030 2.4030 1.1063 1.1063 3.1921 2.4965 2.4965 3.1921
C3 1.5678 2.1601 2.1601 1.5678 2.4030 2.4030 2.4965 3.1921 1.1063 1.1063 3.1921 2.4965
C4 1.5678 2.1601 2.1601 1.5678 2.4030 2.4030 3.1921 2.4965 2.4965 3.1921 1.1063 1.1063
C5 1.9002 1.5678 1.5678 1.5678 3.0042 1.1039 2.2868 2.2868 2.2868 2.2868 2.2868 2.2868
H6 1.1039 2.4030 2.4030 2.4030 3.0042 4.1081 2.9233 2.9233 2.9233 2.9233 2.9233 2.9233
H7 3.0042 2.4030 2.4030 2.4030 1.1039 4.1081 2.9233 2.9233 2.9233 2.9233 2.9233 2.9233
H8 2.2868 1.1063 2.4965 3.1921 2.2868 2.9233 2.9233 1.8319 3.6027 2.3187 3.6027 4.1506
H9 2.2868 1.1063 3.1921 2.4965 2.2868 2.9233 2.9233 1.8319 4.1506 3.6027 2.3187 3.6027
H10 2.2868 3.1921 1.1063 2.4965 2.2868 2.9233 2.9233 3.6027 4.1506 1.8319 3.6027 2.3187
H11 2.2868 2.4965 1.1063 3.1921 2.2868 2.9233 2.9233 2.3187 3.6027 1.8319 4.1506 3.6027
H12 2.2868 2.4965 3.1921 1.1063 2.2868 2.9233 2.9233 3.6027 2.3187 3.6027 4.1506 1.8319
H13 2.2868 3.1921 2.4965 1.1063 2.2868 2.9233 2.9233 4.1506 3.6027 2.3187 3.6027 1.8319
Maximum atom distance is 4.1506Å 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 74.604 C1 C3 C5 74.604
C1 C4 C5 74.604 C2 C1 C3 87.084
C2 C1 C4 87.084 C2 C5 C3 87.084
C2 C5 C4 87.084 C3 C1 C4 87.084
C3 C5 C4 87.084
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.494 C1 C2 H9 116.494
C1 C3 H10 116.494 C1 C3 H11 116.494
C1 C4 H12 116.494 C1 C4 H13 116.494
C2 C1 H6 127.302 C2 C5 H7 127.302
C3 C1 H6 127.302 C3 C5 H7 127.302
C4 C1 H6 127.302 C4 C5 H7 127.302
C5 C2 H8 116.494 C5 C2 H9 116.494
C5 C3 H10 116.494 C5 C3 H11 116.494
C5 C4 H12 116.494 C5 C4 H13 116.494
H8 C2 H9 111.777 H10 C3 H11 111.776
H12 C4 H13 111.776

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