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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

mPW1PW91/aug-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 0.9374   0.0000 0.0000 0.9374
C2 0.0000 1.2358 0.0000   0.0000 1.2358 0.0000
C3 1.0702 -0.6179 0.0000   1.0702 -0.6179 0.0000
C4 -1.0702 -0.6179 0.0000   -1.0702 -0.6179 0.0000
C5 0.0000 0.0000 -0.9374   0.0000 0.0000 -0.9374
H6 0.0000 0.0000 2.0337   0.0000 0.0000 2.0337
H7 0.0000 0.0000 -2.0337   0.0000 0.0000 -2.0337
H8 0.9074 1.8534 0.0000   0.9074 1.8534 0.0000
H9 -0.9074 1.8534 0.0000   -0.9074 1.8534 0.0000
H10 1.1514 -1.7126 0.0000   1.1514 -1.7126 0.0000
H11 2.0588 -0.1409 0.0000   2.0588 -0.1409 0.0000
H12 -2.0588 -0.1409 0.0000   -2.0588 -0.1409 0.0000
H13 -1.1514 -1.7126 0.0000   -1.1514 -1.7126 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5511 1.5511 1.5511 1.8747 1.0963 2.9710 2.2666 2.2666 2.2666 2.2666 2.2666 2.2666
C2 1.5511 2.1405 2.1405 1.5511 2.3797 2.3797 1.0977 1.0977 3.1652 2.4767 2.4767 3.1652
C3 1.5511 2.1405 2.1405 1.5511 2.3797 2.3797 2.4767 3.1652 1.0977 1.0977 3.1652 2.4767
C4 1.5511 2.1405 2.1405 1.5511 2.3797 2.3797 3.1652 2.4767 2.4767 3.1652 1.0977 1.0977
C5 1.8747 1.5511 1.5511 1.5511 2.9710 1.0963 2.2666 2.2666 2.2666 2.2666 2.2666 2.2666
H6 1.0963 2.3797 2.3797 2.3797 2.9710 4.0673 2.8973 2.8973 2.8973 2.8973 2.8973 2.8973
H7 2.9710 2.3797 2.3797 2.3797 1.0963 4.0673 2.8973 2.8973 2.8973 2.8973 2.8973 2.8973
H8 2.2666 1.0977 2.4767 3.1652 2.2666 2.8973 2.8973 1.8148 3.5743 2.3028 3.5743 4.1177
H9 2.2666 1.0977 3.1652 2.4767 2.2666 2.8973 2.8973 1.8148 4.1177 3.5743 2.3028 3.5743
H10 2.2666 3.1652 1.0977 2.4767 2.2666 2.8973 2.8973 3.5743 4.1177 1.8148 3.5743 2.3028
H11 2.2666 2.4767 1.0977 3.1652 2.2666 2.8973 2.8973 2.3028 3.5743 1.8148 4.1177 3.5743
H12 2.2666 2.4767 3.1652 1.0977 2.2666 2.8973 2.8973 3.5743 2.3028 3.5743 4.1177 1.8148
H13 2.2666 3.1652 2.4767 1.0977 2.2666 2.8973 2.8973 4.1177 3.5743 2.3028 3.5743 1.8148
Maximum atom distance is 4.1177Å 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 74.361 C1 C3 C5 74.361
C1 C4 C5 74.361 C2 C1 C3 87.259
C2 C1 C4 87.259 C2 C5 C3 87.259
C2 C5 C4 87.259 C3 C1 C4 87.259
C3 C5 C4 87.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.635 C1 C2 H9 116.635
C1 C3 H10 116.635 C1 C3 H11 116.635
C1 C4 H12 116.635 C1 C4 H13 116.635
C2 C1 H6 127.180 C2 C5 H7 127.180
C3 C1 H6 127.180 C3 C5 H7 127.180
C4 C1 H6 127.180 C4 C5 H7 127.180
C5 C2 H8 116.635 C5 C2 H9 116.635
C5 C3 H10 116.635 C5 C3 H11 116.635
C5 C4 H12 116.635 C5 C4 H13 116.635
H8 C2 H9 111.518 H10 C3 H11 111.518
H12 C4 H13 111.518

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