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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

BLYP/3-21G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9686   0.0000 0.0000 0.9686
C2 0.0000 1.2683 0.0000   1.2683 0.0000 0.0000
C3 1.0984 -0.6341 0.0000   -0.6341 1.0984 0.0000
C4 -1.0984 -0.6341 0.0000   -0.6341 -1.0984 0.0000
C5 0.0000 0.0000 -0.9686   0.0000 0.0000 -0.9686
H6 0.0000 0.0000 2.0626   0.0000 0.0000 2.0626
H7 0.0000 0.0000 -2.0626   0.0000 0.0000 -2.0626
H8 0.9169 1.8762 0.0000   1.8762 0.9169 0.0000
H9 -0.9169 1.8762 0.0000   1.8762 -0.9169 0.0000
H10 1.1664 -1.7322 0.0000   -1.7322 1.1664 0.0000
H11 2.0833 -0.1440 0.0000   -0.1440 2.0833 0.0000
H12 -2.0833 -0.1440 0.0000   -0.1440 -2.0833 0.0000
H13 -1.1664 -1.7322 0.0000   -1.7322 -1.1664 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5958 1.5958 1.5958 1.9372 1.0940 3.0311 2.3020 2.3020 2.3020 2.3020 2.3020 2.3020
C2 1.5958 2.1968 2.1968 1.5958 2.4213 2.4213 1.1001 1.1001 3.2192 2.5169 2.5169 3.2192
C3 1.5958 2.1968 2.1968 1.5958 2.4213 2.4213 2.5169 3.2192 1.1001 1.1001 3.2192 2.5169
C4 1.5958 2.1968 2.1968 1.5958 2.4213 2.4213 3.2192 2.5169 2.5169 3.2192 1.1001 1.1001
C5 1.9372 1.5958 1.5958 1.5958 3.0311 1.0940 2.3020 2.3020 2.3020 2.3020 2.3020 2.3020
H6 1.0940 2.4213 2.4213 2.4213 3.0311 4.1251 2.9352 2.9352 2.9352 2.9352 2.9352 2.9352
H7 3.0311 2.4213 2.4213 2.4213 1.0940 4.1251 2.9352 2.9352 2.9352 2.9352 2.9352 2.9352
H8 2.3020 1.1001 2.5169 3.2192 2.3020 2.9352 2.9352 1.8338 3.6170 2.3328 3.6170 4.1666
H9 2.3020 1.1001 3.2192 2.5169 2.3020 2.9352 2.9352 1.8338 4.1666 3.6170 2.3328 3.6170
H10 2.3020 3.2192 1.1001 2.5169 2.3020 2.9352 2.9352 3.6170 4.1666 1.8338 3.6170 2.3328
H11 2.3020 2.5169 1.1001 3.2192 2.3020 2.9352 2.9352 2.3328 3.6170 1.8338 4.1666 3.6170
H12 2.3020 2.5169 3.2192 1.1001 2.3020 2.9352 2.9352 3.6170 2.3328 3.6170 4.1666 1.8338
H13 2.3020 3.2192 2.5169 1.1001 2.3020 2.9352 2.9352 4.1666 3.6170 2.3328 3.6170 1.8338
Maximum atom distance is 4.1666Å 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 74.737 C1 C3 C5 74.737
C1 C4 C5 74.737 C2 C1 C3 86.987
C2 C1 C4 86.987 C2 C5 C3 86.987
C2 C5 C4 86.987 C3 C1 C4 86.987
C3 C5 C4 86.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.051 C1 C2 H9 116.051
C1 C3 H10 116.051 C1 C3 H11 116.051
C1 C4 H12 116.051 C1 C4 H13 116.051
C2 C1 H6 127.368 C2 C5 H7 127.368
C3 C1 H6 127.368 C3 C5 H7 127.368
C4 C1 H6 127.368 C4 C5 H7 127.368
C5 C2 H8 116.051 C5 C2 H9 116.051
C5 C3 H10 116.051 C5 C3 H11 116.051
C5 C4 H12 116.051 C5 C4 H13 116.051
H8 C2 H9 112.910 H10 C3 H11 112.910
H12 C4 H13 112.910

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