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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

HF/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 0.9367   0.0000 0.0000 0.9367
C2 0.0000 1.2342 0.0000   0.9870 -0.7411 0.0000
C3 1.0689 -0.6171 0.0000   0.1483 1.2253 0.0000
C4 -1.0689 -0.6171 0.0000   -1.1353 -0.4842 0.0000
C5 0.0000 0.0000 -0.9367   0.0000 0.0000 -0.9367
H6 0.0000 0.0000 2.0246   0.0000 0.0000 2.0246
H7 0.0000 0.0000 -2.0246   0.0000 0.0000 -2.0246
H8 0.8987 1.8506 0.0000   2.0195 -0.3925 0.0000
H9 -0.8987 1.8506 0.0000   0.9402 -1.8298 0.0000
H10 1.1533 -1.7036 0.0000   -0.6698 1.9452 0.0000
H11 2.0520 -0.1470 0.0000   1.1146 1.7292 0.0000
H12 -2.0520 -0.1470 0.0000   -1.3497 -1.5526 0.0000
H13 -1.1533 -1.7036 0.0000   -2.0548 0.1007 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5494 1.5494 1.5494 1.8734 1.0879 2.9613 2.2605 2.2605 2.2605 2.2605 2.2605 2.2605
C2 1.5494 2.1377 2.1377 1.5494 2.3711 2.3711 1.0898 1.0898 3.1561 2.4736 2.4736 3.1561
C3 1.5494 2.1377 2.1377 1.5494 2.3711 2.3711 2.4736 3.1561 1.0898 1.0898 3.1561 2.4736
C4 1.5494 2.1377 2.1377 1.5494 2.3711 2.3711 3.1561 2.4736 2.4736 3.1561 1.0898 1.0898
C5 1.8734 1.5494 1.5494 1.5494 2.9613 1.0879 2.2605 2.2605 2.2605 2.2605 2.2605 2.2605
H6 1.0879 2.3711 2.3711 2.3711 2.9613 4.0492 2.8864 2.8864 2.8864 2.8864 2.8864 2.8864
H7 2.9613 2.3711 2.3711 2.3711 1.0879 4.0492 2.8864 2.8864 2.8864 2.8864 2.8864 2.8864
H8 2.2605 1.0898 2.4736 3.1561 2.2605 2.8864 2.8864 1.7974 3.5633 2.3066 3.5633 4.1040
H9 2.2605 1.0898 3.1561 2.4736 2.2605 2.8864 2.8864 1.7974 4.1040 3.5633 2.3066 3.5633
H10 2.2605 3.1561 1.0898 2.4736 2.2605 2.8864 2.8864 3.5633 4.1040 1.7974 3.5633 2.3066
H11 2.2605 2.4736 1.0898 3.1561 2.2605 2.8864 2.8864 2.3066 3.5633 1.7974 4.1040 3.5633
H12 2.2605 2.4736 3.1561 1.0898 2.2605 2.8864 2.8864 3.5633 2.3066 3.5633 4.1040 1.7974
H13 2.2605 3.1561 2.4736 1.0898 2.2605 2.8864 2.8864 4.1040 3.5633 2.3066 3.5633 1.7974
Maximum atom distance is 4.1040Å 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 74.393 C1 C3 C5 74.393
C1 C4 C5 74.393 C2 C1 C3 87.236
C2 C1 C4 87.236 C2 C5 C3 87.236
C2 C5 C4 87.236 C3 C1 C4 87.236
C3 C5 C4 87.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.778 C1 C2 H9 116.778
C1 C3 H10 116.778 C1 C3 H11 116.778
C1 C4 H12 116.778 C1 C4 H13 116.778
C2 C1 H6 127.197 C2 C5 H7 127.197
C3 C1 H6 127.197 C3 C5 H7 127.197
C4 C1 H6 127.197 C4 C5 H7 127.197
C5 C2 H8 116.778 C5 C2 H9 116.778
C5 C3 H10 116.778 C5 C3 H11 116.778
C5 C4 H12 116.778 C5 C4 H13 116.778
H8 C2 H9 111.111 H10 C3 H11 111.111
H12 C4 H13 111.111

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