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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-pVQZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9378   0.0000 0.0000 0.9378
C2 0.0000 1.2393 0.0000   1.1962 0.3237 0.0000
C3 1.0732 -0.6196 0.0000   -0.8784 0.8741 0.0000
C4 -1.0732 -0.6196 0.0000   -0.3178 -1.1978 0.0000
C5 0.0000 0.0000 -0.9378   0.0000 0.0000 -0.9378
H6 0.0000 0.0000 2.0258   0.0000 0.0000 2.0258
H7 0.0000 0.0000 -2.0258   0.0000 0.0000 -2.0258
H8 0.9011 1.8519 0.0000   1.5523 1.3535 0.0000
H9 -0.9011 1.8519 0.0000   2.0230 -0.3861 0.0000
H10 1.1533 -1.7063 0.0000   -1.9483 0.6676 0.0000
H11 2.0543 -0.1456 0.0000   -0.6771 1.9450 0.0000
H12 -2.0543 -0.1456 0.0000   0.3960 -2.0211 0.0000
H13 -1.1533 -1.7063 0.0000   -1.3459 -1.5589 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5541 1.5541 1.5541 1.8755 1.0880 2.9636 2.2629 2.2629 2.2629 2.2629 2.2629 2.2629
C2 1.5541 2.1464 2.1464 1.5541 2.3748 2.3748 1.0896 1.0896 3.1633 2.4775 2.4775 3.1633
C3 1.5541 2.1464 2.1464 1.5541 2.3748 2.3748 2.4775 3.1633 1.0896 1.0896 3.1633 2.4775
C4 1.5541 2.1464 2.1464 1.5541 2.3748 2.3748 3.1633 2.4775 2.4775 3.1633 1.0896 1.0896
C5 1.8755 1.5541 1.5541 1.5541 2.9636 1.0880 2.2629 2.2629 2.2629 2.2629 2.2629 2.2629
H6 1.0880 2.3748 2.3748 2.3748 2.9636 4.0516 2.8888 2.8888 2.8888 2.8888 2.8888 2.8888
H7 2.9636 2.3748 2.3748 2.3748 1.0880 4.0516 2.8888 2.8888 2.8888 2.8888 2.8888 2.8888
H8 2.2629 1.0896 2.4775 3.1633 2.2629 2.8888 2.8888 1.8021 3.5671 2.3065 3.5671 4.1087
H9 2.2629 1.0896 3.1633 2.4775 2.2629 2.8888 2.8888 1.8021 4.1087 3.5671 2.3065 3.5671
H10 2.2629 3.1633 1.0896 2.4775 2.2629 2.8888 2.8888 3.5671 4.1087 1.8021 3.5671 2.3065
H11 2.2629 2.4775 1.0896 3.1633 2.2629 2.8888 2.8888 2.3065 3.5671 1.8021 4.1087 3.5671
H12 2.2629 2.4775 3.1633 1.0896 2.2629 2.8888 2.8888 3.5671 2.3065 3.5671 4.1087 1.8021
H13 2.2629 3.1633 2.4775 1.0896 2.2629 2.8888 2.8888 4.1087 3.5671 2.3065 3.5671 1.8021
Maximum atom distance is 4.1087Å 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 74.231 C1 C3 C5 74.231
C1 C4 C5 74.231 C2 C1 C3 87.353
C2 C1 C4 87.353 C2 C5 C3 87.353
C2 C5 C4 87.353 C3 C1 C4 87.353
C3 C5 C4 87.353
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.639 C1 C2 H9 116.639
C1 C3 H10 116.639 C1 C3 H11 116.639
C1 C4 H12 116.639 C1 C4 H13 116.639
C2 C1 H6 127.115 C2 C5 H7 127.115
C3 C1 H6 127.115 C3 C5 H7 127.115
C4 C1 H6 127.115 C4 C5 H7 127.115
C5 C2 H8 116.639 C5 C2 H9 116.639
C5 C3 H10 116.639 C5 C3 H11 116.639
C5 C4 H12 116.639 C5 C4 H13 116.639
H8 C2 H9 111.575 H10 C3 H11 111.575
H12 C4 H13 111.575

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