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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

wB97X-D/CEP-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 0.9597   0.0000 0.0000 0.9597
C2 0.0000 1.2572 0.0000   -0.4361 1.1792 0.0000
C3 1.0888 -0.6286 0.0000   1.2392 -0.2119 0.0000
C4 -1.0888 -0.6286 0.0000   -0.8032 -0.9672 0.0000
C5 0.0000 0.0000 -0.9597   0.0000 0.0000 -0.9597
H6 0.0000 0.0000 2.0539   0.0000 0.0000 2.0539
H7 0.0000 0.0000 -2.0539   0.0000 0.0000 -2.0539
H8 0.9084 1.8781 0.0000   0.2005 2.0766 0.0000
H9 -0.9084 1.8781 0.0000   -1.5034 1.4465 0.0000
H10 1.1723 -1.7257 0.0000   1.6981 -1.2120 0.0000
H11 2.0807 -0.1524 0.0000   2.0044 0.5788 0.0000
H12 -2.0807 -0.1524 0.0000   -1.8987 -0.8646 0.0000
H13 -1.1723 -1.7257 0.0000   -0.5010 -2.0252 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5816 1.5816 1.5816 1.9193 1.0942 3.0136 2.2964 2.2964 2.2964 2.2964 2.2964 2.2964
C2 1.5816 2.1776 2.1776 1.5816 2.4081 2.4081 1.1003 1.1003 3.2050 2.5132 2.5132 3.2050
C3 1.5816 2.1776 2.1776 1.5816 2.4081 2.4081 2.5132 3.2050 1.1003 1.1003 3.2050 2.5132
C4 1.5816 2.1776 2.1776 1.5816 2.4081 2.4081 3.2050 2.5132 2.5132 3.2050 1.1003 1.1003
C5 1.9193 1.5816 1.5816 1.5816 3.0136 1.0942 2.2964 2.2964 2.2964 2.2964 2.2964 2.2964
H6 1.0942 2.4081 2.4081 2.4081 3.0136 4.1078 2.9276 2.9276 2.9276 2.9276 2.9276 2.9276
H7 3.0136 2.4081 2.4081 2.4081 1.0942 4.1078 2.9276 2.9276 2.9276 2.9276 2.9276 2.9276
H8 2.2964 1.1003 2.5132 3.2050 2.2964 2.9276 2.9276 1.8167 3.6135 2.3447 3.6135 4.1614
H9 2.2964 1.1003 3.2050 2.5132 2.2964 2.9276 2.9276 1.8167 4.1614 3.6135 2.3447 3.6135
H10 2.2964 3.2050 1.1003 2.5132 2.2964 2.9276 2.9276 3.6135 4.1614 1.8167 3.6135 2.3447
H11 2.2964 2.5132 1.1003 3.2050 2.2964 2.9276 2.9276 2.3447 3.6135 1.8167 4.1614 3.6135
H12 2.2964 2.5132 3.2050 1.1003 2.2964 2.9276 2.9276 3.6135 2.3447 3.6135 4.1614 1.8167
H13 2.2964 3.2050 2.5132 1.1003 2.2964 2.9276 2.9276 4.1614 3.6135 2.3447 3.6135 1.8167
Maximum atom distance is 4.1614Å 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 74.711 C1 C3 C5 74.711
C1 C4 C5 74.711 C2 C1 C3 87.006
C2 C1 C4 87.006 C2 C5 C3 87.006
C2 C5 C4 87.006 C3 C1 C4 87.006
C3 C5 C4 87.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.652 C1 C2 H9 116.652
C1 C3 H10 116.652 C1 C3 H11 116.652
C1 C4 H12 116.652 C1 C4 H13 116.652
C2 C1 H6 127.355 C2 C5 H7 127.355
C3 C1 H6 127.355 C3 C5 H7 127.355
C4 C1 H6 127.355 C4 C5 H7 127.355
C5 C2 H8 116.652 C5 C2 H9 116.652
C5 C3 H10 116.652 C5 C3 H11 116.652
C5 C4 H12 116.652 C5 C4 H13 116.652
H8 C2 H9 111.291 H10 C3 H11 111.291
H12 C4 H13 111.291

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