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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

B3LYP/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 0.9427   0.0000 0.0000 0.9427
C2 0.0000 1.2437 0.0000   -0.0323 1.2433 0.0000
C3 1.0771 -0.6218 0.0000   1.0929 -0.5936 0.0000
C4 -1.0771 -0.6218 0.0000   -1.0605 -0.6496 0.0000
C5 0.0000 0.0000 -0.9427   0.0000 0.0000 -0.9427
H6 0.0000 0.0000 2.0403   0.0000 0.0000 2.0403
H7 0.0000 0.0000 -2.0403   0.0000 0.0000 -2.0403
H8 0.9075 1.8628 0.0000   0.8587 1.8858 0.0000
H9 -0.9075 1.8628 0.0000   -0.9556 1.8386 0.0000
H10 1.1595 -1.7173 0.0000   1.2038 -1.6866 0.0000
H11 2.0670 -0.1455 0.0000   2.0701 -0.0917 0.0000
H12 -2.0670 -0.1455 0.0000   -2.0625 -0.1992 0.0000
H13 -1.1595 -1.7173 0.0000   -1.1145 -1.7469 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5606 1.5606 1.5606 1.8854 1.0976 2.9830 2.2765 2.2765 2.2765 2.2765 2.2765 2.2765
C2 1.5606 2.1541 2.1541 1.5606 2.3895 2.3895 1.0986 1.0986 3.1799 2.4905 2.4905 3.1799
C3 1.5606 2.1541 2.1541 1.5606 2.3895 2.3895 2.4905 3.1799 1.0986 1.0986 3.1799 2.4905
C4 1.5606 2.1541 2.1541 1.5606 2.3895 2.3895 3.1799 2.4905 2.4905 3.1799 1.0986 1.0986
C5 1.8854 1.5606 1.5606 1.5606 2.9830 1.0976 2.2765 2.2765 2.2765 2.2765 2.2765 2.2765
H6 1.0976 2.3895 2.3895 2.3895 2.9830 4.0806 2.9080 2.9080 2.9080 2.9080 2.9080 2.9080
H7 2.9830 2.3895 2.3895 2.3895 1.0976 4.0806 2.9080 2.9080 2.9080 2.9080 2.9080 2.9080
H8 2.2765 1.0986 2.4905 3.1799 2.2765 2.9080 2.9080 1.8150 3.5890 2.3191 3.5890 4.1340
H9 2.2765 1.0986 3.1799 2.4905 2.2765 2.9080 2.9080 1.8150 4.1340 3.5890 2.3191 3.5890
H10 2.2765 3.1799 1.0986 2.4905 2.2765 2.9080 2.9080 3.5890 4.1340 1.8150 3.5890 2.3191
H11 2.2765 2.4905 1.0986 3.1799 2.2765 2.9080 2.9080 2.3191 3.5890 1.8150 4.1340 3.5890
H12 2.2765 2.4905 3.1799 1.0986 2.2765 2.9080 2.9080 3.5890 2.3191 3.5890 4.1340 1.8150
H13 2.2765 3.1799 2.4905 1.0986 2.2765 2.9080 2.9080 4.1340 3.5890 2.3191 3.5890 1.8150
Maximum atom distance is 4.1340Å 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 74.325 C1 C3 C5 74.325
C1 C4 C5 74.325 C2 C1 C3 87.285
C2 C1 C4 87.285 C2 C5 C3 87.285
C2 C5 C4 87.285 C3 C1 C4 87.285
C3 C5 C4 87.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.689 C1 C2 H9 116.689
C1 C3 H10 116.689 C1 C3 H11 116.689
C1 C4 H12 116.689 C1 C4 H13 116.689
C2 C1 H6 127.162 C2 C5 H7 127.162
C3 C1 H6 127.163 C3 C5 H7 127.163
C4 C1 H6 127.163 C4 C5 H7 127.163
C5 C2 H8 116.689 C5 C2 H9 116.689
C5 C3 H10 116.689 C5 C3 H11 116.689
C5 C4 H12 116.689 C5 C4 H13 116.689
H8 C2 H9 111.389 H10 C3 H11 111.389
H12 C4 H13 111.389

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