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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/Def2TZVPP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9392   0.0000 0.0000 0.9392
C2 0.0000 1.2414 0.0000   -0.1266 1.2350 0.0000
C3 1.0751 -0.6207 0.0000   1.1328 -0.5078 0.0000
C4 -1.0751 -0.6207 0.0000   -1.0062 -0.7271 0.0000
C5 0.0000 0.0000 -0.9392   0.0000 0.0000 -0.9392
H6 0.0000 0.0000 2.0372   0.0000 0.0000 2.0372
H7 0.0000 0.0000 -2.0372   0.0000 0.0000 -2.0372
H8 0.9106 1.8573 0.0000   0.7164 1.9405 0.0000
H9 -0.9106 1.8573 0.0000   -1.0952 1.7548 0.0000
H10 1.1532 -1.7172 0.0000   1.3224 -1.5906 0.0000
H11 2.0638 -0.1401 0.0000   2.0673 0.0711 0.0000
H12 -2.0638 -0.1401 0.0000   -2.0387 -0.3499 0.0000
H13 -1.1532 -1.7172 0.0000   -0.9721 -1.8259 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5567 1.5567 1.5567 1.8784 1.0979 2.9764 2.2718 2.2718 2.2718 2.2718 2.2718 2.2718
C2 1.5567 2.1502 2.1502 1.5567 2.3856 2.3856 1.0993 1.0993 3.1755 2.4835 2.4835 3.1755
C3 1.5567 2.1502 2.1502 1.5567 2.3856 2.3856 2.4835 3.1755 1.0993 1.0993 3.1755 2.4835
C4 1.5567 2.1502 2.1502 1.5567 2.3856 2.3856 3.1755 2.4835 2.4835 3.1755 1.0993 1.0993
C5 1.8784 1.5567 1.5567 1.5567 2.9764 1.0979 2.2718 2.2718 2.2718 2.2718 2.2718 2.2718
H6 1.0979 2.3856 2.3856 2.3856 2.9764 4.0743 2.9032 2.9032 2.9032 2.9032 2.9032 2.9032
H7 2.9764 2.3856 2.3856 2.3856 1.0979 4.0743 2.9032 2.9032 2.9032 2.9032 2.9032 2.9032
H8 2.2718 1.0993 2.4835 3.1755 2.2718 2.9032 2.9032 1.8211 3.5828 2.3065 3.5828 4.1276
H9 2.2718 1.0993 3.1755 2.4835 2.2718 2.9032 2.9032 1.8211 4.1276 3.5828 2.3065 3.5828
H10 2.2718 3.1755 1.0993 2.4835 2.2718 2.9032 2.9032 3.5828 4.1276 1.8211 3.5828 2.3065
H11 2.2718 2.4835 1.0993 3.1755 2.2718 2.9032 2.9032 2.3065 3.5828 1.8211 4.1276 3.5828
H12 2.2718 2.4835 3.1755 1.0993 2.2718 2.9032 2.9032 3.5828 2.3065 3.5828 4.1276 1.8211
H13 2.2718 3.1755 2.4835 1.0993 2.2718 2.9032 2.9032 4.1276 3.5828 2.3065 3.5828 1.8211
Maximum atom distance is 4.1276Å 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 74.219 C1 C3 C5 74.219
C1 C4 C5 74.219 C2 C1 C3 87.362
C2 C1 C4 87.362 C2 C5 C3 87.362
C2 C5 C4 87.362 C3 C1 C4 87.362
C3 C5 C4 87.362
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.539 C1 C2 H9 116.539
C1 C3 H10 116.539 C1 C3 H11 116.539
C1 C4 H12 116.539 C1 C4 H13 116.539
C2 C1 H6 127.110 C2 C5 H7 127.110
C3 C1 H6 127.110 C3 C5 H7 127.110
C4 C1 H6 127.110 C4 C5 H7 127.110
C5 C2 H8 116.539 C5 C2 H9 116.539
C5 C3 H10 116.539 C5 C3 H11 116.539
C5 C4 H12 116.539 C5 C4 H13 116.539
H8 C2 H9 111.851 H10 C3 H11 111.851
H12 C4 H13 111.851

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