return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/LANL2DZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9734   0.0000 0.0000 0.9734
C2 0.0000 1.2746 0.0000   1.2324 0.3253 0.0000
C3 1.1039 -0.6373 0.0000   -0.8979 0.9046 0.0000
C4 -1.1039 -0.6373 0.0000   -0.3345 -1.2300 0.0000
C5 0.0000 0.0000 -0.9734   0.0000 0.0000 -0.9734
H6 0.0000 0.0000 2.0724   0.0000 0.0000 2.0724
H7 0.0000 0.0000 -2.0724   0.0000 0.0000 -2.0724
H8 0.9159 1.8907 0.0000   1.5943 1.3682 0.0000
H9 -0.9159 1.8907 0.0000   2.0619 -0.4030 0.0000
H10 1.1795 -1.7386 0.0000   -1.9821 0.6967 0.0000
H11 2.0954 -0.1521 0.0000   -0.6819 1.9872 0.0000
H12 -2.0954 -0.1521 0.0000   0.3877 -2.0648 0.0000
H13 -1.1795 -1.7386 0.0000   -1.3800 -1.5841 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.6038 1.6038 1.6038 1.9469 1.0990 3.0459 2.3155 2.3155 2.3155 2.3155 2.3155 2.3155
C2 1.6038 2.2077 2.2077 1.6038 2.4330 2.4330 1.1039 1.1039 3.2358 2.5350 2.5350 3.2358
C3 1.6038 2.2077 2.2077 1.6038 2.4330 2.4330 2.5350 3.2358 1.1039 1.1039 3.2358 2.5350
C4 1.6038 2.2077 2.2077 1.6038 2.4330 2.4330 3.2358 2.5350 2.5350 3.2358 1.1039 1.1039
C5 1.9469 1.6038 1.6038 1.6038 3.0459 1.0990 2.3155 2.3155 2.3155 2.3155 2.3155 2.3155
H6 1.0990 2.4330 2.4330 2.4330 3.0459 4.1449 2.9511 2.9511 2.9511 2.9511 2.9511 2.9511
H7 3.0459 2.4330 2.4330 2.4330 1.0990 4.1449 2.9511 2.9511 2.9511 2.9511 2.9511 2.9511
H8 2.3155 1.1039 2.5350 3.2358 2.3155 2.9511 2.9511 1.8319 3.6389 2.3589 3.6389 4.1908
H9 2.3155 1.1039 3.2358 2.5350 2.3155 2.9511 2.9511 1.8319 4.1908 3.6389 2.3589 3.6389
H10 2.3155 3.2358 1.1039 2.5350 2.3155 2.9511 2.9511 3.6389 4.1908 1.8319 3.6389 2.3589
H11 2.3155 2.5350 1.1039 3.2358 2.3155 2.9511 2.9511 2.3589 3.6389 1.8319 4.1908 3.6389
H12 2.3155 2.5350 3.2358 1.1039 2.3155 2.9511 2.9511 3.6389 2.3589 3.6389 4.1908 1.8319
H13 2.3155 3.2358 2.5350 1.1039 2.3155 2.9511 2.9511 4.1908 3.6389 2.3589 3.6389 1.8319
Maximum atom distance is 4.1908Å 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 74.739 C1 C3 C5 74.739
C1 C4 C5 74.739 C2 C1 C3 86.986
C2 C1 C4 86.986 C2 C5 C3 86.986
C2 C5 C4 86.986 C3 C1 C4 86.986
C3 C5 C4 86.986
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.332 C1 C2 H9 116.332
C1 C3 H10 116.332 C1 C3 H11 116.332
C1 C4 H12 116.332 C1 C4 H13 116.332
C2 C1 H6 127.370 C2 C5 H7 127.370
C3 C1 H6 127.370 C3 C5 H7 127.370
C4 C1 H6 127.370 C4 C5 H7 127.370
C5 C2 H8 116.332 C5 C2 H9 116.332
C5 C3 H10 116.332 C5 C3 H11 116.332
C5 C4 H12 116.332 C5 C4 H13 116.332
H8 C2 H9 112.145 H10 C3 H11 112.145
H12 C4 H13 112.145

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