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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

HF/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 0.9577   0.0000 0.0000 0.9577
C2 0.0000 1.2490 0.0000   1.2490 0.0000 0.0000
C3 1.0817 -0.6245 0.0000   -0.6245 1.0817 0.0000
C4 -1.0817 -0.6245 0.0000   -0.6245 -1.0817 0.0000
C5 0.0000 0.0000 -0.9577   0.0000 0.0000 -0.9577
H6 0.0000 0.0000 2.0312   0.0000 0.0000 2.0312
H7 0.0000 0.0000 -2.0312   0.0000 0.0000 -2.0312
H8 0.8973 1.8513 0.0000   1.8513 0.8973 0.0000
H9 -0.8973 1.8513 0.0000   1.8513 -0.8973 0.0000
H10 1.1546 -1.7027 0.0000   -1.7027 1.1546 0.0000
H11 2.0519 -0.1486 0.0000   -0.1486 2.0519 0.0000
H12 -2.0519 -0.1486 0.0000   -0.1486 -2.0519 0.0000
H13 -1.1546 -1.7027 0.0000   -1.7027 -1.1546 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5740 1.5740 1.5740 1.9154 1.0735 2.9889 2.2693 2.2693 2.2693 2.2693 2.2693 2.2693
C2 1.5740 2.1634 2.1634 1.5740 2.3845 2.3845 1.0807 1.0807 3.1696 2.4827 2.4827 3.1696
C3 1.5740 2.1634 2.1634 1.5740 2.3845 2.3845 2.4827 3.1696 1.0807 1.0807 3.1696 2.4827
C4 1.5740 2.1634 2.1634 1.5740 2.3845 2.3845 3.1696 2.4827 2.4827 3.1696 1.0807 1.0807
C5 1.9154 1.5740 1.5740 1.5740 2.9889 1.0735 2.2693 2.2693 2.2693 2.2693 2.2693 2.2693
H6 1.0735 2.3845 2.3845 2.3845 2.9889 4.0623 2.8910 2.8910 2.8910 2.8910 2.8910 2.8910
H7 2.9889 2.3845 2.3845 2.3845 1.0735 4.0623 2.8910 2.8910 2.8910 2.8910 2.8910 2.8910
H8 2.2693 1.0807 2.4827 3.1696 2.2693 2.8910 2.8910 1.7946 3.5634 2.3092 3.5634 4.1039
H9 2.2693 1.0807 3.1696 2.4827 2.2693 2.8910 2.8910 1.7946 4.1039 3.5634 2.3092 3.5634
H10 2.2693 3.1696 1.0807 2.4827 2.2693 2.8910 2.8910 3.5634 4.1039 1.7946 3.5634 2.3092
H11 2.2693 2.4827 1.0807 3.1696 2.2693 2.8910 2.8910 2.3092 3.5634 1.7946 4.1039 3.5634
H12 2.2693 2.4827 3.1696 1.0807 2.2693 2.8910 2.8910 3.5634 2.3092 3.5634 4.1039 1.7946
H13 2.2693 3.1696 2.4827 1.0807 2.2693 2.8910 2.8910 4.1039 3.5634 2.3092 3.5634 1.7946
Maximum atom distance is 4.1039Å 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 74.959 C1 C3 C5 74.959
C1 C4 C5 74.959 C2 C1 C3 86.826
C2 C1 C4 86.826 C2 C5 C3 86.826
C2 C5 C4 86.826 C3 C1 C4 86.826
C3 C5 C4 86.826
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.247 C1 C2 H9 116.247
C1 C3 H10 116.247 C1 C3 H11 116.247
C1 C4 H12 116.247 C1 C4 H13 116.247
C2 C1 H6 127.480 C2 C5 H7 127.480
C3 C1 H6 127.480 C3 C5 H7 127.480
C4 C1 H6 127.480 C4 C5 H7 127.480
C5 C2 H8 116.247 C5 C2 H9 116.247
C5 C3 H10 116.247 C5 C3 H11 116.247
C5 C4 H12 116.247 C5 C4 H13 116.247
H8 C2 H9 112.263 H10 C3 H11 112.263
H12 C4 H13 112.263

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