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

QCISD/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9647   0.0000 0.0000 0.9647
C2 0.0000 1.2647 0.0000   1.2647 0.0000 0.0000
C3 1.0952 -0.6323 0.0000   -0.6323 1.0952 0.0000
C4 -1.0952 -0.6323 0.0000   -0.6323 -1.0952 0.0000
C5 0.0000 0.0000 -0.9647   0.0000 0.0000 -0.9647
H6 0.0000 0.0000 2.0612   0.0000 0.0000 2.0612
H7 0.0000 0.0000 -2.0612   0.0000 0.0000 -2.0612
H8 0.9111 1.8819 0.0000   1.8819 0.9111 0.0000
H9 -0.9111 1.8819 0.0000   1.8819 -0.9111 0.0000
H10 1.1742 -1.7300 0.0000   -1.7300 1.1742 0.0000
H11 2.0853 -0.1519 0.0000   -0.1519 2.0853 0.0000
H12 -2.0853 -0.1519 0.0000   -0.1519 -2.0853 0.0000
H13 -1.1742 -1.7300 0.0000   -1.7300 -1.1742 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5906 1.5906 1.5906 1.9295 1.0964 3.0259 2.3026 2.3026 2.3026 2.3026 2.3026 2.3026
C2 1.5906 2.1905 2.1905 1.5906 2.4182 2.4182 1.1004 1.1004 3.2166 2.5209 2.5209 3.2166
C3 1.5906 2.1905 2.1905 1.5906 2.4182 2.4182 2.5209 3.2166 1.1005 1.1005 3.2166 2.5209
C4 1.5906 2.1905 2.1905 1.5906 2.4182 2.4182 3.2166 2.5209 2.5209 3.2166 1.1005 1.1005
C5 1.9295 1.5906 1.5906 1.5906 3.0259 1.0964 2.3026 2.3026 2.3026 2.3026 2.3026 2.3026
H6 1.0964 2.4182 2.4182 2.4182 3.0259 4.1223 2.9360 2.9360 2.9360 2.9360 2.9360 2.9360
H7 3.0259 2.4182 2.4182 2.4182 1.0964 4.1223 2.9360 2.9360 2.9360 2.9360 2.9360 2.9360
H8 2.3026 1.1004 2.5209 3.2166 2.3026 2.9360 2.9360 1.8222 3.6214 2.3484 3.6214 4.1706
H9 2.3026 1.1004 3.2166 2.5209 2.3026 2.9360 2.9360 1.8222 4.1706 3.6214 2.3484 3.6214
H10 2.3026 3.2166 1.1005 2.5209 2.3026 2.9360 2.9360 3.6214 4.1706 1.8222 3.6214 2.3484
H11 2.3026 2.5209 1.1005 3.2166 2.3026 2.9360 2.9360 2.3484 3.6214 1.8222 4.1706 3.6214
H12 2.3026 2.5209 3.2166 1.1005 2.3026 2.9360 2.9360 3.6214 2.3484 3.6214 4.1706 1.8222
H13 2.3026 3.2166 2.5209 1.1005 2.3026 2.9360 2.9360 4.1706 3.6214 2.3484 3.6214 1.8222
Maximum atom distance is 4.1706Å 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 74.675 C1 C3 C5 74.675
C1 C4 C5 74.675 C2 C1 C3 87.032
C2 C1 C4 87.032 C2 C5 C3 87.032
C2 C5 C4 87.032 C3 C1 C4 87.032
C3 C5 C4 87.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.482 C1 C2 H9 116.482
C1 C3 H10 116.482 C1 C3 H11 116.482
C1 C4 H12 116.482 C1 C4 H13 116.482
C2 C1 H6 127.338 C2 C5 H7 127.338
C3 C1 H6 127.338 C3 C5 H7 127.338
C4 C1 H6 127.338 C4 C5 H7 127.338
C5 C2 H8 116.482 C5 C2 H9 116.482
C5 C3 H10 116.482 C5 C3 H11 116.482
C5 C4 H12 116.482 C5 C4 H13 116.482
H8 C2 H9 111.771 H10 C3 H11 111.771
H12 C4 H13 111.771

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