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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

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 0.9397   0.0000 0.0000 0.9397
C2 0.0000 1.2363 0.0000   1.2363 0.0000 0.0000
C3 1.0707 -0.6181 0.0000   -0.6181 1.0707 0.0000
C4 -1.0707 -0.6181 0.0000   -0.6181 -1.0707 0.0000
C5 0.0000 0.0000 -0.9397   0.0000 0.0000 -0.9397
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 0.9017 1.8505 0.0000   1.8505 0.9017 0.0000
H9 -0.9017 1.8505 0.0000   1.8505 -0.9017 0.0000
H10 1.1517 -1.7061 0.0000   -1.7061 1.1517 0.0000
H11 2.0534 -0.1443 0.0000   -0.1443 2.0534 0.0000
H12 -2.0534 -0.1443 0.0000   -0.1443 -2.0534 0.0000
H13 -1.1517 -1.7061 0.0000   -1.7061 -1.1517 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5529 1.5529 1.5529 1.8793 1.0883 2.9677 2.2628 2.2628 2.2628 2.2628 2.2628 2.2628
C2 1.5529 2.1413 2.1413 1.5529 2.3751 2.3751 1.0910 1.0910 3.1598 2.4744 2.4744 3.1598
C3 1.5529 2.1413 2.1413 1.5529 2.3751 2.3751 2.4744 3.1598 1.0910 1.0910 3.1598 2.4744
C4 1.5529 2.1413 2.1413 1.5529 2.3751 2.3751 3.1598 2.4744 2.4744 3.1598 1.0910 1.0910
C5 1.8793 1.5529 1.5529 1.5529 2.9677 1.0883 2.2628 2.2628 2.2628 2.2628 2.2628 2.2628
H6 1.0883 2.3751 2.3751 2.3751 2.9677 4.0560 2.8897 2.8897 2.8897 2.8897 2.8897 2.8897
H7 2.9677 2.3751 2.3751 2.3751 1.0883 4.0560 2.8897 2.8897 2.8897 2.8897 2.8897 2.8897
H8 2.2628 1.0910 2.4744 3.1598 2.2628 2.8897 2.8897 1.8034 3.5654 2.3034 3.5654 4.1068
H9 2.2628 1.0910 3.1598 2.4744 2.2628 2.8897 2.8897 1.8034 4.1068 3.5654 2.3034 3.5654
H10 2.2628 3.1598 1.0910 2.4744 2.2628 2.8897 2.8897 3.5654 4.1068 1.8034 3.5654 2.3034
H11 2.2628 2.4744 1.0910 3.1598 2.2628 2.8897 2.8897 2.3034 3.5654 1.8034 4.1068 3.5654
H12 2.2628 2.4744 3.1598 1.0910 2.2628 2.8897 2.8897 3.5654 2.3034 3.5654 4.1068 1.8034
H13 2.2628 3.1598 2.4744 1.0910 2.2628 2.8897 2.8897 4.1068 3.5654 2.3034 3.5654 1.8034
Maximum atom distance is 4.1068Å 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 74.474 C1 C3 C5 74.474
C1 C4 C5 74.474 C2 C1 C3 87.177
C2 C1 C4 87.177 C2 C5 C3 87.177
C2 C5 C4 87.177 C3 C1 C4 87.177
C3 C5 C4 87.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.626 C1 C2 H9 116.626
C1 C3 H10 116.626 C1 C3 H11 116.626
C1 C4 H12 116.626 C1 C4 H13 116.626
C2 C1 H6 127.237 C2 C5 H7 127.237
C3 C1 H6 127.237 C3 C5 H7 127.237
C4 C1 H6 127.237 C4 C5 H7 127.237
C5 C2 H8 116.626 C5 C2 H9 116.626
C5 C3 H10 116.626 C5 C3 H11 116.626
C5 C4 H12 116.626 C5 C4 H13 116.626
H8 C2 H9 111.482 H10 C3 H11 111.482
H12 C4 H13 111.482

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