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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/cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9473   0.0000 0.0000 0.9473
C2 0.0000 1.2442 0.0000   -0.4909 1.1433 0.0000
C3 1.0775 -0.6221 0.0000   1.2355 -0.1465 0.0000
C4 -1.0775 -0.6221 0.0000   -0.7446 -0.9967 0.0000
C5 0.0000 0.0000 -0.9473   0.0000 0.0000 -0.9473
H6 0.0000 0.0000 2.0494   0.0000 0.0000 2.0494
H7 0.0000 0.0000 -2.0494   0.0000 0.0000 -2.0494
H8 0.9138 1.8645 0.0000   0.1040 2.0738 0.0000
H9 -0.9138 1.8645 0.0000   -1.5753 1.3527 0.0000
H10 1.1578 -1.7236 0.0000   1.7440 -1.1270 0.0000
H11 2.0716 -0.1409 0.0000   1.9592 0.6879 0.0000
H12 -2.0716 -0.1409 0.0000   -1.8480 -0.9468 0.0000
H13 -1.1578 -1.7236 0.0000   -0.3838 -2.0406 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5638 1.5638 1.5638 1.8947 1.1021 2.9967 2.2823 2.2823 2.2823 2.2823 2.2823 2.2823
C2 1.5638 2.1550 2.1550 1.5638 2.3975 2.3975 1.1045 1.1045 3.1857 2.4920 2.4920 3.1857
C3 1.5638 2.1550 2.1550 1.5638 2.3975 2.3975 2.4920 3.1857 1.1045 1.1045 3.1857 2.4920
C4 1.5638 2.1550 2.1550 1.5638 2.3975 2.3975 3.1857 2.4920 2.4920 3.1857 1.1045 1.1045
C5 1.8947 1.5638 1.5638 1.5638 2.9967 1.1021 2.2823 2.2823 2.2823 2.2823 2.2823 2.2823
H6 1.1021 2.3975 2.3975 2.3975 2.9967 4.0988 2.9174 2.9174 2.9174 2.9174 2.9174 2.9174
H7 2.9967 2.3975 2.3975 2.3975 1.1021 4.0988 2.9174 2.9174 2.9174 2.9174 2.9174 2.9174
H8 2.2823 1.1045 2.4920 3.1857 2.2823 2.9174 2.9174 1.8276 3.5964 2.3157 3.5964 4.1432
H9 2.2823 1.1045 3.1857 2.4920 2.2823 2.9174 2.9174 1.8276 4.1432 3.5964 2.3157 3.5964
H10 2.2823 3.1857 1.1045 2.4920 2.2823 2.9174 2.9174 3.5964 4.1432 1.8276 3.5964 2.3157
H11 2.2823 2.4920 1.1045 3.1857 2.2823 2.9174 2.9174 2.3157 3.5964 1.8276 4.1432 3.5964
H12 2.2823 2.4920 3.1857 1.1045 2.2823 2.9174 2.9174 3.5964 2.3157 3.5964 4.1432 1.8276
H13 2.2823 3.1857 2.4920 1.1045 2.2823 2.9174 2.9174 4.1432 3.5964 2.3157 3.5964 1.8276
Maximum atom distance is 4.1432Å 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 74.572 C1 C3 C5 74.572
C1 C4 C5 74.572 C2 C1 C3 87.106
C2 C1 C4 87.106 C2 C5 C3 87.106
C2 C5 C4 87.106 C3 C1 C4 87.106
C3 C5 C4 87.106
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.543 C1 C2 H9 116.543
C1 C3 H10 116.543 C1 C3 H11 116.543
C1 C4 H12 116.543 C1 C4 H13 116.543
C2 C1 H6 127.286 C2 C5 H7 127.286
C3 C1 H6 127.286 C3 C5 H7 127.286
C4 C1 H6 127.286 C4 C5 H7 127.286
C5 C2 H8 116.543 C5 C2 H9 116.543
C5 C3 H10 116.543 C5 C3 H11 116.543
C5 C4 H12 116.543 C5 C4 H13 116.543
H8 C2 H9 111.657 H10 C3 H11 111.658
H12 C4 H13 111.658

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