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

HSEh1PBE/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 0.9353   0.0000 0.0000 0.9353
C2 0.0000 1.2327 0.0000   1.1895 0.3237 0.0000
C3 1.0676 -0.6164 0.0000   -0.8750 0.8683 0.0000
C4 -1.0676 -0.6164 0.0000   -0.3144 -1.1919 0.0000
C5 0.0000 0.0000 -0.9353   0.0000 0.0000 -0.9353
H6 0.0000 0.0000 2.0280   0.0000 0.0000 2.0280
H7 0.0000 0.0000 -2.0280   0.0000 0.0000 -2.0280
H8 0.9042 1.8490 0.0000   1.5467 1.3580 0.0000
H9 -0.9042 1.8490 0.0000   2.0215 -0.3869 0.0000
H10 1.1492 -1.7075 0.0000   -1.9494 0.6605 0.0000
H11 2.0534 -0.1415 0.0000   -0.6757 1.9442 0.0000
H12 -2.0534 -0.1415 0.0000   0.4027 -2.0185 0.0000
H13 -1.1492 -1.7075 0.0000   -1.3459 -1.5572 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5474 1.5474 1.5474 1.8706 1.0927 2.9633 2.2608 2.2608 2.2608 2.2608 2.2608 2.2608
C2 1.5474 2.1351 2.1351 1.5474 2.3732 2.3732 1.0942 1.0942 3.1569 2.4708 2.4708 3.1569
C3 1.5474 2.1351 2.1351 1.5474 2.3732 2.3732 2.4708 3.1569 1.0942 1.0942 3.1569 2.4708
C4 1.5474 2.1351 2.1351 1.5474 2.3732 2.3732 3.1569 2.4708 2.4708 3.1569 1.0942 1.0942
C5 1.8706 1.5474 1.5474 1.5474 2.9633 1.0927 2.2608 2.2608 2.2608 2.2608 2.2608 2.2608
H6 1.0927 2.3732 2.3732 2.3732 2.9633 4.0559 2.8895 2.8895 2.8895 2.8895 2.8895 2.8895
H7 2.9633 2.3732 2.3732 2.3732 1.0927 4.0559 2.8895 2.8895 2.8895 2.8895 2.8895 2.8895
H8 2.2608 1.0942 2.4708 3.1569 2.2608 2.8895 2.8895 1.8084 3.5650 2.2984 3.5650 4.1067
H9 2.2608 1.0942 3.1569 2.4708 2.2608 2.8895 2.8895 1.8084 4.1067 3.5650 2.2984 3.5650
H10 2.2608 3.1569 1.0942 2.4708 2.2608 2.8895 2.8895 3.5650 4.1067 1.8083 3.5650 2.2984
H11 2.2608 2.4708 1.0942 3.1569 2.2608 2.8895 2.8895 2.2984 3.5650 1.8083 4.1067 3.5650
H12 2.2608 2.4708 3.1569 1.0942 2.2608 2.8895 2.8895 3.5650 2.2984 3.5650 4.1067 1.8083
H13 2.2608 3.1569 2.4708 1.0942 2.2608 2.8895 2.8895 4.1067 3.5650 2.2984 3.5650 1.8083
Maximum atom distance is 4.1067Å 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 74.378 C1 C3 C5 74.378
C1 C4 C5 74.378 C2 C1 C3 87.247
C2 C1 C4 87.247 C2 C5 C3 87.247
C2 C5 C4 87.247 C3 C1 C4 87.247
C3 C5 C4 87.247
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.659 C1 C2 H9 116.659
C1 C3 H10 116.659 C1 C3 H11 116.659
C1 C4 H12 116.659 C1 C4 H13 116.659
C2 C1 H6 127.189 C2 C5 H7 127.189
C3 C1 H6 127.189 C3 C5 H7 127.189
C4 C1 H6 127.189 C4 C5 H7 127.189
C5 C2 H8 116.659 C5 C2 H9 116.659
C5 C3 H10 116.659 C5 C3 H11 116.659
C5 C4 H12 116.659 C5 C4 H13 116.659
H8 C2 H9 111.443 H10 C3 H11 111.443
H12 C4 H13 111.443

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