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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

PBEPBE/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 0.9431   0.0000 0.0000 0.9431
C2 0.0000 1.2435 0.0000   0.0000 1.2435 0.0000
C3 1.0769 -0.6217 0.0000   1.0769 -0.6217 0.0000
C4 -1.0769 -0.6217 0.0000   -1.0769 -0.6217 0.0000
C5 0.0000 0.0000 -0.9431   0.0000 0.0000 -0.9431
H6 0.0000 0.0000 2.0514   0.0000 0.0000 2.0514
H7 0.0000 0.0000 -2.0514   0.0000 0.0000 -2.0514
H8 0.9180 1.8663 0.0000   0.9180 1.8663 0.0000
H9 -0.9180 1.8663 0.0000   -0.9180 1.8663 0.0000
H10 1.1573 -1.7282 0.0000   1.1573 -1.7282 0.0000
H11 2.0753 -0.1381 0.0000   2.0753 -0.1381 0.0000
H12 -2.0753 -0.1381 0.0000   -2.0753 -0.1381 0.0000
H13 -1.1573 -1.7282 0.0000   -1.1573 -1.7282 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5607 1.5607 1.5607 1.8862 1.1083 2.9945 2.2837 2.2837 2.2837 2.2837 2.2837 2.2837
C2 1.5607 2.1538 2.1538 1.5607 2.3988 2.3988 1.1094 1.1094 3.1891 2.4931 2.4931 3.1891
C3 1.5607 2.1538 2.1538 1.5607 2.3988 2.3988 2.4931 3.1891 1.1094 1.1094 3.1891 2.4931
C4 1.5607 2.1538 2.1538 1.5607 2.3988 2.3988 3.1891 2.4931 2.4931 3.1891 1.1094 1.1094
C5 1.8862 1.5607 1.5607 1.5607 2.9945 1.1083 2.2837 2.2837 2.2837 2.2837 2.2837 2.2837
H6 1.1083 2.3988 2.3988 2.3988 2.9945 4.1028 2.9213 2.9213 2.9213 2.9213 2.9213 2.9213
H7 2.9945 2.3988 2.3988 2.3988 1.1083 4.1028 2.9213 2.9213 2.9213 2.9213 2.9213 2.9213
H8 2.2837 1.1094 2.4931 3.1891 2.2837 2.9213 2.9213 1.8361 3.6025 2.3145 3.6025 4.1506
H9 2.2837 1.1094 3.1891 2.4931 2.2837 2.9213 2.9213 1.8361 4.1506 3.6025 2.3145 3.6025
H10 2.2837 3.1891 1.1094 2.4931 2.2837 2.9213 2.9213 3.6025 4.1506 1.8361 3.6025 2.3145
H11 2.2837 2.4931 1.1094 3.1891 2.2837 2.9213 2.9213 2.3145 3.6025 1.8361 4.1506 3.6025
H12 2.2837 2.4931 3.1891 1.1094 2.2837 2.9213 2.9213 3.6025 2.3145 3.6025 4.1506 1.8361
H13 2.2837 3.1891 2.4931 1.1094 2.2837 2.9213 2.9213 4.1506 3.6025 2.3145 3.6025 1.8361
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 74.357 C1 C3 C5 74.357
C1 C4 C5 74.357 C2 C1 C3 87.262
C2 C1 C4 87.262 C2 C5 C3 87.262
C2 C5 C4 87.262 C3 C1 C4 87.262
C3 C5 C4 87.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.573 C1 C2 H9 116.573
C1 C3 H10 116.573 C1 C3 H11 116.573
C1 C4 H12 116.573 C1 C4 H13 116.573
C2 C1 H6 127.178 C2 C5 H7 127.178
C3 C1 H6 127.178 C3 C5 H7 127.178
C4 C1 H6 127.178 C4 C5 H7 127.178
C5 C2 H8 116.573 C5 C2 H9 116.573
C5 C3 H10 116.573 C5 C3 H11 116.573
C5 C4 H12 116.573 C5 C4 H13 116.573
H8 C2 H9 111.689 H10 C3 H11 111.689
H12 C4 H13 111.689

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