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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

MP2=FULL/STO-3G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9608   0.0000 0.0000 0.9608
C2 0.0000 1.2512 0.0000   1.2512 0.0000 0.0000
C3 1.0836 -0.6256 0.0000   -0.6256 1.0836 0.0000
C4 -1.0836 -0.6256 0.0000   -0.6256 -1.0836 0.0000
C5 0.0000 0.0000 -0.9608   0.0000 0.0000 -0.9608
H6 0.0000 0.0000 2.0670   0.0000 0.0000 2.0670
H7 0.0000 0.0000 -2.0670   0.0000 0.0000 -2.0670
H8 0.9131 1.8736 0.0000   1.8736 0.9131 0.0000
H9 -0.9131 1.8736 0.0000   1.8736 -0.9131 0.0000
H10 1.1661 -1.7276 0.0000   -1.7276 1.1661 0.0000
H11 2.0792 -0.1461 0.0000   -0.1461 2.0792 0.0000
H12 -2.0792 -0.1461 0.0000   -0.1461 -2.0792 0.0000
H13 -1.1661 -1.7276 0.0000   -1.7276 -1.1661 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5776 1.5776 1.5776 1.9217 1.1062 3.0278 2.2951 2.2951 2.2951 2.2951 2.2951 2.2951
C2 1.5776 2.1671 2.1671 1.5776 2.4162 2.4162 1.1051 1.1051 3.1989 2.5051 2.5051 3.1989
C3 1.5776 2.1671 2.1671 1.5776 2.4162 2.4162 2.5051 3.1989 1.1051 1.1051 3.1989 2.5051
C4 1.5776 2.1671 2.1671 1.5776 2.4162 2.4162 3.1989 2.5051 2.5051 3.1989 1.1051 1.1051
C5 1.9217 1.5776 1.5776 1.5776 3.0278 1.1062 2.2951 2.2951 2.2951 2.2951 2.2951 2.2951
H6 1.1062 2.4162 2.4162 2.4162 3.0278 4.1340 2.9354 2.9354 2.9354 2.9354 2.9354 2.9354
H7 3.0278 2.4162 2.4162 2.4162 1.1062 4.1340 2.9354 2.9354 2.9354 2.9354 2.9354 2.9354
H8 2.2951 1.1051 2.5051 3.1989 2.2951 2.9354 2.9354 1.8262 3.6101 2.3321 3.6101 4.1584
H9 2.2951 1.1051 3.1989 2.5051 2.2951 2.9354 2.9354 1.8262 4.1584 3.6101 2.3321 3.6101
H10 2.2951 3.1989 1.1051 2.5051 2.2951 2.9354 2.9354 3.6101 4.1584 1.8262 3.6101 2.3321
H11 2.2951 2.5051 1.1051 3.1989 2.2951 2.9354 2.9354 2.3321 3.6101 1.8262 4.1584 3.6101
H12 2.2951 2.5051 3.1989 1.1051 2.2951 2.9354 2.9354 3.6101 2.3321 3.6101 4.1584 1.8262
H13 2.2951 3.1989 2.5051 1.1051 2.2951 2.9354 2.9354 4.1584 3.6101 2.3321 3.6101 1.8262
Maximum atom distance is 4.1584Å 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 75.043 C1 C3 C5 75.043
C1 C4 C5 75.043 C2 C1 C3 86.765
C2 C1 C4 86.765 C2 C5 C3 86.765
C2 C5 C4 86.765 C3 C1 C4 86.765
C3 C5 C4 86.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.534 C1 C2 H9 116.534
C1 C3 H10 116.534 C1 C3 H11 116.534
C1 C4 H12 116.534 C1 C4 H13 116.534
C2 C1 H6 127.522 C2 C5 H7 127.522
C3 C1 H6 127.522 C3 C5 H7 127.522
C4 C1 H6 127.522 C4 C5 H7 127.522
C5 C2 H8 116.534 C5 C2 H9 116.534
C5 C3 H10 116.534 C5 C3 H11 116.534
C5 C4 H12 116.534 C5 C4 H13 116.534
H8 C2 H9 111.437 H10 C3 H11 111.437
H12 C4 H13 111.437

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