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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

CID/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 0.9343   0.0000 0.0000 0.9343
C2 0.0000 1.2304 0.0000   1.2304 0.0000 0.0000
C3 1.0656 -0.6152 0.0000   -0.6152 1.0656 0.0000
C4 -1.0656 -0.6152 0.0000   -0.6152 -1.0656 0.0000
C5 0.0000 0.0000 -0.9343   0.0000 0.0000 -0.9343
H6 0.0000 0.0000 2.0216   0.0000 0.0000 2.0216
H7 0.0000 0.0000 -2.0216   0.0000 0.0000 -2.0216
H8 0.8989 1.8459 0.0000   1.8459 0.8989 0.0000
H9 -0.8989 1.8459 0.0000   1.8459 -0.8989 0.0000
H10 1.1492 -1.7014 0.0000   -1.7014 1.1492 0.0000
H11 2.0481 -0.1445 0.0000   -0.1445 2.0481 0.0000
H12 -2.0481 -0.1445 0.0000   -0.1445 -2.0481 0.0000
H13 -1.1492 -1.7014 0.0000   -1.7014 -1.1492 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5449 1.5449 1.5449 1.8685 1.0874 2.9559 2.2557 2.2557 2.2557 2.2557 2.2557 2.2557
C2 1.5449 2.1311 2.1311 1.5449 2.3666 2.3666 1.0895 1.0895 3.1490 2.4668 2.4668 3.1490
C3 1.5449 2.1311 2.1311 1.5449 2.3666 2.3666 2.4668 3.1490 1.0895 1.0895 3.1490 2.4668
C4 1.5449 2.1311 2.1311 1.5449 2.3666 2.3666 3.1490 2.4668 2.4668 3.1490 1.0895 1.0895
C5 1.8685 1.5449 1.5449 1.5449 2.9559 1.0874 2.2557 2.2557 2.2557 2.2557 2.2557 2.2557
H6 1.0874 2.3666 2.3666 2.3666 2.9559 4.0433 2.8814 2.8814 2.8814 2.8814 2.8814 2.8814
H7 2.9559 2.3666 2.3666 2.3666 1.0874 4.0433 2.8814 2.8814 2.8814 2.8814 2.8814 2.8814
H8 2.2557 1.0895 2.4668 3.1490 2.2557 2.8814 2.8814 1.7978 3.5562 2.2984 3.5562 4.0962
H9 2.2557 1.0895 3.1490 2.4668 2.2557 2.8814 2.8814 1.7978 4.0962 3.5562 2.2984 3.5562
H10 2.2557 3.1490 1.0895 2.4668 2.2557 2.8814 2.8814 3.5562 4.0962 1.7978 3.5562 2.2984
H11 2.2557 2.4668 1.0895 3.1490 2.2557 2.8814 2.8814 2.2984 3.5562 1.7978 4.0962 3.5562
H12 2.2557 2.4668 3.1490 1.0895 2.2557 2.8814 2.8814 3.5562 2.2984 3.5562 4.0962 1.7978
H13 2.2557 3.1490 2.4668 1.0895 2.2557 2.8814 2.8814 4.0962 3.5562 2.2984 3.5562 1.7978
Maximum atom distance is 4.0962Å 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 74.420 C1 C3 C5 74.420
C1 C4 C5 74.420 C2 C1 C3 87.217
C2 C1 C4 87.217 C2 C5 C3 87.217
C2 C5 C4 87.217 C3 C1 C4 87.217
C3 C5 C4 87.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.742 C1 C2 H9 116.742
C1 C3 H10 116.742 C1 C3 H11 116.742
C1 C4 H12 116.742 C1 C4 H13 116.742
C2 C1 H6 127.210 C2 C5 H7 127.210
C3 C1 H6 127.210 C3 C5 H7 127.210
C4 C1 H6 127.210 C4 C5 H7 127.210
C5 C2 H8 116.742 C5 C2 H9 116.742
C5 C3 H10 116.742 C5 C3 H11 116.742
C5 C4 H12 116.742 C5 C4 H13 116.742
H8 C2 H9 111.196 H10 C3 H11 111.196
H12 C4 H13 111.196

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