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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

M06-2X/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 0.9569   0.0000 0.0000 0.9569
C2 0.0000 1.2545 0.0000   -0.4275 1.1794 0.0000
C3 1.0865 -0.6273 0.0000   1.2352 -0.2195 0.0000
C4 -1.0865 -0.6273 0.0000   -0.8077 -0.9599 0.0000
C5 0.0000 0.0000 -0.9569   0.0000 0.0000 -0.9569
H6 0.0000 0.0000 2.0414   0.0000 0.0000 2.0414
H7 0.0000 0.0000 -2.0414   0.0000 0.0000 -2.0414
H8 0.9103 1.8568 0.0000   0.2231 2.0559 0.0000
H9 -0.9103 1.8568 0.0000   -1.4885 1.4355 0.0000
H10 1.1529 -1.7167 0.0000   1.6689 -1.2211 0.0000
H11 2.0632 -0.1401 0.0000   1.9874 0.5714 0.0000
H12 -2.0632 -0.1401 0.0000   -1.8920 -0.8347 0.0000
H13 -1.1529 -1.7167 0.0000   -0.4989 -2.0068 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5778 1.5778 1.5778 1.9138 1.0845 2.9983 2.2786 2.2786 2.2786 2.2786 2.2786 2.2786
C2 1.5778 2.1729 2.1729 1.5778 2.3961 2.3961 1.0915 1.0915 3.1871 2.4903 2.4903 3.1871
C3 1.5778 2.1729 2.1729 1.5778 2.3961 2.3961 2.4903 3.1871 1.0915 1.0915 3.1871 2.4903
C4 1.5778 2.1729 2.1729 1.5778 2.3961 2.3961 3.1871 2.4903 2.4903 3.1871 1.0915 1.0915
C5 1.9138 1.5778 1.5778 1.5778 2.9983 1.0845 2.2786 2.2786 2.2786 2.2786 2.2786 2.2786
H6 1.0845 2.3961 2.3961 2.3961 2.9983 4.0828 2.9058 2.9058 2.9058 2.9058 2.9058 2.9058
H7 2.9983 2.3961 2.3961 2.3961 1.0845 4.0828 2.9058 2.9058 2.9058 2.9058 2.9058 2.9058
H8 2.2786 1.0915 2.4903 3.1871 2.2786 2.9058 2.9058 1.8206 3.5817 2.3058 3.5817 4.1263
H9 2.2786 1.0915 3.1871 2.4903 2.2786 2.9058 2.9058 1.8206 4.1263 3.5817 2.3058 3.5817
H10 2.2786 3.1871 1.0915 2.4903 2.2786 2.9058 2.9058 3.5817 4.1263 1.8206 3.5817 2.3058
H11 2.2786 2.4903 1.0915 3.1871 2.2786 2.9058 2.9058 2.3058 3.5817 1.8206 4.1263 3.5817
H12 2.2786 2.4903 3.1871 1.0915 2.2786 2.9058 2.9058 3.5817 2.3058 3.5817 4.1263 1.8206
H13 2.2786 3.1871 2.4903 1.0915 2.2786 2.9058 2.9058 4.1263 3.5817 2.3058 3.5817 1.8206
Maximum atom distance is 4.1263Å 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 74.671 C1 C3 C5 74.671
C1 C4 C5 74.671 C2 C1 C3 87.035
C2 C1 C4 87.035 C2 C5 C3 87.035
C2 C5 C4 87.035 C3 C1 C4 87.035
C3 C5 C4 87.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.022 C1 C2 H9 116.022
C1 C3 H10 116.022 C1 C3 H11 116.022
C1 C4 H12 116.022 C1 C4 H13 116.022
C2 C1 H6 127.336 C2 C5 H7 127.336
C3 C1 H6 127.336 C3 C5 H7 127.336
C4 C1 H6 127.336 C4 C5 H7 127.336
C5 C2 H8 116.022 C5 C2 H9 116.022
C5 C3 H10 116.022 C5 C3 H11 116.022
C5 C4 H12 116.022 C5 C4 H13 116.022
H8 C2 H9 113.022 H10 C3 H11 113.022
H12 C4 H13 113.022

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