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

MP2/3-21G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9679   0.0000 0.0000 0.9679
C2 0.0000 1.2640 0.0000   0.0000 1.2640 0.0000
C3 1.0946 -0.6320 0.0000   1.0946 -0.6320 0.0000
C4 -1.0946 -0.6320 0.0000   -1.0946 -0.6320 0.0000
C5 0.0000 0.0000 -0.9679   0.0000 0.0000 -0.9679
H6 0.0000 0.0000 2.0552   0.0000 0.0000 2.0552
H7 0.0000 0.0000 -2.0552   0.0000 0.0000 -2.0552
H8 0.9115 1.8675 0.0000   0.9115 1.8675 0.0000
H9 -0.9115 1.8675 0.0000   -0.9115 1.8675 0.0000
H10 1.1616 -1.7231 0.0000   1.1616 -1.7231 0.0000
H11 2.0731 -0.1444 0.0000   2.0731 -0.1444 0.0000
H12 -2.0731 -0.1444 0.0000   -2.0731 -0.1444 0.0000
H13 -1.1616 -1.7231 0.0000   -1.1616 -1.7231 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5920 1.5920 1.5920 1.9359 1.0872 3.0231 2.2925 2.2925 2.2925 2.2925 2.2925 2.2925
C2 1.5920 2.1893 2.1893 1.5920 2.4128 2.4128 1.0932 1.0932 3.2050 2.5062 2.5062 3.2050
C3 1.5920 2.1893 2.1893 1.5920 2.4128 2.4128 2.5062 3.2050 1.0932 1.0932 3.2050 2.5062
C4 1.5920 2.1893 2.1893 1.5920 2.4128 2.4128 3.2050 2.5062 2.5062 3.2050 1.0932 1.0932
C5 1.9359 1.5920 1.5920 1.5920 3.0231 1.0872 2.2925 2.2925 2.2925 2.2925 2.2925 2.2925
H6 1.0872 2.4128 2.4128 2.4128 3.0231 4.1104 2.9227 2.9227 2.9227 2.9227 2.9227 2.9227
H7 3.0231 2.4128 2.4128 2.4128 1.0872 4.1104 2.9227 2.9227 2.9227 2.9227 2.9227 2.9227
H8 2.2925 1.0932 2.5062 3.2050 2.2925 2.9227 2.9227 1.8230 3.5994 2.3232 3.5994 4.1461
H9 2.2925 1.0932 3.2050 2.5062 2.2925 2.9227 2.9227 1.8230 4.1461 3.5994 2.3232 3.5994
H10 2.2925 3.2050 1.0932 2.5062 2.2925 2.9227 2.9227 3.5994 4.1461 1.8230 3.5994 2.3232
H11 2.2925 2.5062 1.0932 3.2050 2.2925 2.9227 2.9227 2.3232 3.5994 1.8230 4.1462 3.5994
H12 2.2925 2.5062 3.2050 1.0932 2.2925 2.9227 2.9227 3.5994 2.3232 3.5994 4.1462 1.8230
H13 2.2925 3.2050 2.5062 1.0932 2.2925 2.9227 2.9227 4.1461 3.5994 2.3232 3.5994 1.8230
Maximum atom distance is 4.1462Å 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 74.889 C1 C3 C5 74.889
C1 C4 C5 74.889 C2 C1 C3 86.877
C2 C1 C4 86.877 C2 C5 C3 86.877
C2 C5 C4 86.877 C3 C1 C4 86.877
C3 C5 C4 86.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.998 C1 C2 H9 115.998
C1 C3 H10 115.998 C1 C3 H11 115.998
C1 C4 H12 115.998 C1 C4 H13 115.998
C2 C1 H6 127.445 C2 C5 H7 127.445
C3 C1 H6 127.445 C3 C5 H7 127.445
C4 C1 H6 127.445 C4 C5 H7 127.445
C5 C2 H8 115.998 C5 C2 H9 115.998
C5 C3 H10 115.998 C5 C3 H11 115.998
C5 C4 H12 115.998 C5 C4 H13 115.998
H8 C2 H9 112.978 H10 C3 H11 112.978
H12 C4 H13 112.978

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