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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

PBEPBE/6-31G(2df,p)


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9410   0.0000 0.0000 0.9410
C2 0.0000 1.2430 0.0000   -0.3873 1.1811 0.0000
C3 1.0765 -0.6215 0.0000   1.2165 -0.2551 0.0000
C4 -1.0765 -0.6215 0.0000   -0.8292 -0.9260 0.0000
C5 0.0000 0.0000 -0.9410   0.0000 0.0000 -0.9410
H6 0.0000 0.0000 2.0409   0.0000 0.0000 2.0409
H7 0.0000 0.0000 -2.0409   0.0000 0.0000 -2.0409
H8 0.9121 1.8618 0.0000   0.2866 2.0533 0.0000
H9 -0.9121 1.8618 0.0000   -1.4469 1.4848 0.0000
H10 1.1563 -1.7208 0.0000   1.6349 -1.2748 0.0000
H11 2.0684 -0.1409 0.0000   2.0093 0.5106 0.0000
H12 -2.0684 -0.1409 0.0000   -1.9215 -0.7785 0.0000
H13 -1.1563 -1.7208 0.0000   -0.5625 -1.9954 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5590 1.5590 1.5590 1.8820 1.0999 2.9819 2.2768 2.2768 2.2768 2.2768 2.2768 2.2768
C2 1.5590 2.1529 2.1529 1.5590 2.3896 2.3896 1.1022 1.1022 3.1814 2.4887 2.4887 3.1814
C3 1.5590 2.1529 2.1529 1.5590 2.3896 2.3896 2.4887 3.1814 1.1022 1.1022 3.1814 2.4887
C4 1.5590 2.1529 2.1529 1.5590 2.3896 2.3896 3.1814 2.4887 2.4887 3.1814 1.1022 1.1022
C5 1.8820 1.5590 1.5590 1.5590 2.9819 1.0999 2.2768 2.2768 2.2768 2.2768 2.2768 2.2768
H6 1.0999 2.3896 2.3896 2.3896 2.9819 4.0818 2.9092 2.9092 2.9092 2.9092 2.9092 2.9092
H7 2.9819 2.3896 2.3896 2.3896 1.0999 4.0818 2.9092 2.9092 2.9092 2.9092 2.9092 2.9092
H8 2.2768 1.1022 2.4887 3.1814 2.2768 2.9092 2.9092 1.8243 3.5909 2.3125 3.5909 4.1368
H9 2.2768 1.1022 3.1814 2.4887 2.2768 2.9092 2.9092 1.8243 4.1368 3.5909 2.3125 3.5909
H10 2.2768 3.1814 1.1022 2.4887 2.2768 2.9092 2.9092 3.5909 4.1368 1.8243 3.5909 2.3125
H11 2.2768 2.4887 1.1022 3.1814 2.2768 2.9092 2.9092 2.3125 3.5909 1.8243 4.1368 3.5909
H12 2.2768 2.4887 3.1814 1.1022 2.2768 2.9092 2.9092 3.5909 2.3125 3.5909 4.1368 1.8243
H13 2.2768 3.1814 2.4887 1.1022 2.2768 2.9092 2.9092 4.1368 3.5909 2.3125 3.5909 1.8243
Maximum atom distance is 4.1368Å 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 74.256 C1 C3 C5 74.256
C1 C4 C5 74.256 C2 C1 C3 87.335
C2 C1 C4 87.335 C2 C5 C3 87.335
C2 C5 C4 87.335 C3 C1 C4 87.335
C3 C5 C4 87.335
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.589 C1 C2 H9 116.589
C1 C3 H10 116.589 C1 C3 H11 116.589
C1 C4 H12 116.589 C1 C4 H13 116.589
C2 C1 H6 127.128 C2 C5 H7 127.128
C3 C1 H6 127.128 C3 C5 H7 127.128
C4 C1 H6 127.128 C4 C5 H7 127.128
C5 C2 H8 116.589 C5 C2 H9 116.589
C5 C3 H10 116.589 C5 C3 H11 116.589
C5 C4 H12 116.589 C5 C4 H13 116.589
H8 C2 H9 111.697 H10 C3 H11 111.697
H12 C4 H13 111.697

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