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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

CCSD(T)/aug-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 0.9529   0.0000 0.0000 0.9529
C2 0.0000 1.2500 0.0000   -0.0000 1.2500 0.0000
C3 1.0825 -0.6250 0.0000   1.0825 -0.6250 0.0000
C4 -1.0825 -0.6250 0.0000   -1.0825 -0.6250 0.0000
C5 0.0000 0.0000 -0.9529   0.0000 0.0000 -0.9529
H6 0.0000 0.0000 2.0555   0.0000 0.0000 2.0555
H7 0.0000 0.0000 -2.0555   0.0000 0.0000 -2.0555
H8 0.9152 1.8691 0.0000   0.9152 1.8691 0.0000
H9 -0.9152 1.8691 0.0000   -0.9152 1.8691 0.0000
H10 1.1611 -1.7272 0.0000   1.1611 -1.7272 0.0000
H11 2.0763 -0.1419 0.0000   2.0763 -0.1419 0.0000
H12 -2.0763 -0.1419 0.0000   -2.0763 -0.1419 0.0000
H13 -1.1611 -1.7272 0.0000   -1.1611 -1.7272 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5717 1.5717 1.5717 1.9057 1.1026 3.0084 2.2889 2.2889 2.2889 2.2889 2.2889 2.2889
C2 1.5717 2.1650 2.1650 1.5717 2.4057 2.4057 1.1050 1.1050 3.1955 2.4997 2.4997 3.1955
C3 1.5717 2.1650 2.1650 1.5717 2.4057 2.4057 2.4997 3.1955 1.1050 1.1050 3.1955 2.4997
C4 1.5717 2.1650 2.1650 1.5717 2.4057 2.4057 3.1955 2.4997 2.4997 3.1955 1.1050 1.1050
C5 1.9057 1.5717 1.5717 1.5717 3.0084 1.1026 2.2889 2.2889 2.2889 2.2889 2.2889 2.2889
H6 1.1026 2.4057 2.4057 2.4057 3.0084 4.1110 2.9251 2.9251 2.9251 2.9251 2.9251 2.9251
H7 3.0084 2.4057 2.4057 2.4057 1.1026 4.1110 2.9251 2.9251 2.9251 2.9251 2.9251 2.9251
H8 2.2889 1.1050 2.4997 3.1955 2.2889 2.9251 2.9251 1.8305 3.6047 2.3221 3.6047 4.1526
H9 2.2889 1.1050 3.1955 2.4997 2.2889 2.9251 2.9251 1.8305 4.1526 3.6047 2.3221 3.6047
H10 2.2889 3.1955 1.1050 2.4997 2.2889 2.9251 2.9251 3.6047 4.1526 1.8305 3.6047 2.3221
H11 2.2889 2.4997 1.1050 3.1955 2.2889 2.9251 2.9251 2.3221 3.6047 1.8305 4.1526 3.6047
H12 2.2889 2.4997 3.1955 1.1050 2.2889 2.9251 2.9251 3.6047 2.3221 3.6047 4.1526 1.8305
H13 2.2889 3.1955 2.4997 1.1050 2.2889 2.9251 2.9251 4.1526 3.6047 2.3221 3.6047 1.8305
Maximum atom distance is 4.1526Å 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 74.638 C1 C3 C5 74.638
C1 C4 C5 74.638 C2 C1 C3 87.059
C2 C1 C4 87.059 C2 C5 C3 87.059
C2 C5 C4 87.059 C3 C1 C4 87.059
C3 C5 C4 87.059
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.462 C1 C2 H9 116.462
C1 C3 H10 116.462 C1 C3 H11 116.462
C1 C4 H12 116.462 C1 C4 H13 116.462
C2 C1 H6 127.319 C2 C5 H7 127.319
C3 C1 H6 127.319 C3 C5 H7 127.319
C4 C1 H6 127.319 C4 C5 H7 127.319
C5 C2 H8 116.462 C5 C2 H9 116.462
C5 C3 H10 116.462 C5 C3 H11 116.462
C5 C4 H12 116.462 C5 C4 H13 116.462
H8 C2 H9 111.845 H10 C3 H11 111.845
H12 C4 H13 111.845

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