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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

M06-2X/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 0.9319   0.0000 0.0000 0.9319
C2 0.0000 1.2343 0.0000   0.9466 -0.7921 0.0000
C3 1.0689 -0.6171 0.0000   0.2127 1.2158 0.0000
C4 -1.0689 -0.6171 0.0000   -1.1593 -0.4237 0.0000
C5 0.0000 0.0000 -0.9319   0.0000 0.0000 -0.9319
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 0.9058 1.8469 0.0000   1.9976 -0.4906 0.0000
H9 -0.9058 1.8469 0.0000   0.8351 -1.8799 0.0000
H10 1.1466 -1.7078 0.0000   -0.5739 1.9753 0.0000
H11 2.0523 -0.1390 0.0000   1.2105 1.6632 0.0000
H12 -2.0523 -0.1390 0.0000   -1.4237 -1.4847 0.0000
H13 -1.1466 -1.7078 0.0000   -2.0456 0.2167 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5466 1.5466 1.5466 1.8638 1.0914 2.9552 2.2583 2.2583 2.2583 2.2583 2.2583 2.2583
C2 1.5466 2.1378 2.1378 1.5466 2.3701 2.3701 1.0935 1.0935 3.1576 2.4694 2.4694 3.1576
C3 1.5466 2.1378 2.1378 1.5466 2.3701 2.3701 2.4694 3.1576 1.0935 1.0935 3.1576 2.4694
C4 1.5466 2.1378 2.1378 1.5466 2.3701 2.3701 3.1576 2.4694 2.4694 3.1576 1.0935 1.0935
C5 1.8638 1.5466 1.5466 1.5466 2.9552 1.0914 2.2583 2.2583 2.2583 2.2583 2.2583 2.2583
H6 1.0914 2.3701 2.3701 2.3701 2.9552 4.0466 2.8853 2.8853 2.8853 2.8853 2.8853 2.8853
H7 2.9552 2.3701 2.3701 2.3701 1.0914 4.0466 2.8853 2.8853 2.8853 2.8853 2.8853 2.8853
H8 2.2583 1.0935 2.4694 3.1576 2.2583 2.8853 2.8853 1.8115 3.5629 2.2931 3.5629 4.1046
H9 2.2583 1.0935 3.1576 2.4694 2.2583 2.8853 2.8853 1.8115 4.1046 3.5629 2.2931 3.5629
H10 2.2583 3.1576 1.0935 2.4694 2.2583 2.8853 2.8853 3.5629 4.1046 1.8115 3.5629 2.2931
H11 2.2583 2.4694 1.0935 3.1576 2.2583 2.8853 2.8853 2.2931 3.5629 1.8115 4.1046 3.5629
H12 2.2583 2.4694 3.1576 1.0935 2.2583 2.8853 2.8853 3.5629 2.2931 3.5629 4.1046 1.8115
H13 2.2583 3.1576 2.4694 1.0935 2.2583 2.8853 2.8853 4.1046 3.5629 2.2931 3.5629 1.8115
Maximum atom distance is 4.1046Å 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 74.106 C1 C3 C5 74.106
C1 C4 C5 74.106 C2 C1 C3 87.444
C2 C1 C4 87.444 C2 C5 C3 87.444
C2 C5 C4 87.444 C3 C1 C4 87.444
C3 C5 C4 87.444
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.559 C1 C2 H9 116.559
C1 C3 H10 116.559 C1 C3 H11 116.559
C1 C4 H12 116.559 C1 C4 H13 116.559
C2 C1 H6 127.053 C2 C5 H7 127.053
C3 C1 H6 127.053 C3 C5 H7 127.053
C4 C1 H6 127.053 C4 C5 H7 127.053
C5 C2 H8 116.559 C5 C2 H9 116.559
C5 C3 H10 116.559 C5 C3 H11 116.559
C5 C4 H12 116.559 C5 C4 H13 116.559
H8 C2 H9 111.854 H10 C3 H11 111.854
H12 C4 H13 111.854

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