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

CISD/6-311G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9366   0.0000 0.0000 0.9366
C2 0.0000 1.2323 0.0000   0.0000 1.2323 0.0000
C3 1.0672 -0.6162 0.0000   1.0672 -0.6162 0.0000
C4 -1.0672 -0.6162 0.0000   -1.0672 -0.6162 0.0000
C5 0.0000 0.0000 -0.9366   0.0000 0.0000 -0.9366
H6 0.0000 0.0000 2.0233   0.0000 0.0000 2.0233
H7 0.0000 0.0000 -2.0233   0.0000 0.0000 -2.0233
H8 0.8987 1.8469 0.0000   0.8987 1.8469 0.0000
H9 -0.8987 1.8469 0.0000   -0.8987 1.8469 0.0000
H10 1.1501 -1.7017 0.0000   1.1501 -1.7017 0.0000
H11 2.0488 -0.1452 0.0000   2.0488 -0.1452 0.0000
H12 -2.0488 -0.1452 0.0000   -2.0488 -0.1452 0.0000
H13 -1.1501 -1.7017 0.0000   -1.1501 -1.7017 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5478 1.5478 1.5478 1.8732 1.0867 2.9599 2.2574 2.2574 2.2574 2.2574 2.2574 2.2574
C2 1.5478 2.1344 2.1344 1.5478 2.3690 2.3690 1.0887 1.0887 3.1514 2.4688 2.4688 3.1514
C3 1.5478 2.1344 2.1344 1.5478 2.3690 2.3690 2.4688 3.1514 1.0887 1.0887 3.1514 2.4688
C4 1.5478 2.1344 2.1344 1.5478 2.3690 2.3690 3.1514 2.4688 2.4688 3.1514 1.0887 1.0887
C5 1.8732 1.5478 1.5478 1.5478 2.9599 1.0867 2.2574 2.2574 2.2574 2.2574 2.2574 2.2574
H6 1.0867 2.3690 2.3690 2.3690 2.9599 4.0466 2.8831 2.8831 2.8831 2.8831 2.8831 2.8831
H7 2.9599 2.3690 2.3690 2.3690 1.0867 4.0466 2.8831 2.8831 2.8831 2.8831 2.8831 2.8831
H8 2.2574 1.0887 2.4688 3.1514 2.2574 2.8831 2.8831 1.7973 3.5575 2.3003 3.5575 4.0976
H9 2.2574 1.0887 3.1514 2.4688 2.2574 2.8831 2.8831 1.7973 4.0976 3.5575 2.3003 3.5575
H10 2.2574 3.1514 1.0887 2.4688 2.2574 2.8831 2.8831 3.5575 4.0976 1.7973 3.5575 2.3003
H11 2.2574 2.4688 1.0887 3.1514 2.2574 2.8831 2.8831 2.3003 3.5575 1.7973 4.0976 3.5575
H12 2.2574 2.4688 3.1514 1.0887 2.2574 2.8831 2.8831 3.5575 2.3003 3.5575 4.0976 1.7973
H13 2.2574 3.1514 2.4688 1.0887 2.2574 2.8831 2.8831 4.0976 3.5575 2.3003 3.5575 1.7973
Maximum atom distance is 4.0976Å 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 74.471 C1 C3 C5 74.471
C1 C4 C5 74.471 C2 C1 C3 87.179
C2 C1 C4 87.179 C2 C5 C3 87.179
C2 C5 C4 87.179 C3 C1 C4 87.179
C3 C5 C4 87.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.707 C1 C2 H9 116.707
C1 C3 H10 116.707 C1 C3 H11 116.707
C1 C4 H12 116.707 C1 C4 H13 116.707
C2 C1 H6 127.236 C2 C5 H7 127.236
C3 C1 H6 127.236 C3 C5 H7 127.236
C4 C1 H6 127.236 C4 C5 H7 127.236
C5 C2 H8 116.707 C5 C2 H9 116.707
C5 C3 H10 116.707 C5 C3 H11 116.707
C5 C4 H12 116.707 C5 C4 H13 116.707
H8 C2 H9 111.265 H10 C3 H11 111.265
H12 C4 H13 111.265

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