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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

PBE1PBE/3-21G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9571   0.0000 0.0000 0.9571
C2 0.0000 1.2507 0.0000   -0.4285 1.1750 0.0000
C3 1.0831 -0.6254 0.0000   1.2318 -0.2164 0.0000
C4 -1.0831 -0.6254 0.0000   -0.8033 -0.9586 0.0000
C5 0.0000 0.0000 -0.9571   0.0000 0.0000 -0.9571
H6 0.0000 0.0000 2.0433   0.0000 0.0000 2.0433
H7 0.0000 0.0000 -2.0433   0.0000 0.0000 -2.0433
H8 0.9124 1.8542 0.0000   0.2219 2.0545 0.0000
H9 -0.9124 1.8542 0.0000   -1.4924 1.4294 0.0000
H10 1.1496 -1.7172 0.0000   1.6684 -1.2194 0.0000
H11 2.0620 -0.1370 0.0000   1.9841 0.5778 0.0000
H12 -2.0620 -0.1370 0.0000   -1.8902 -0.8351 0.0000
H13 -1.1496 -1.7172 0.0000   -0.4916 -2.0072 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5749 1.5749 1.5749 1.9142 1.0862 3.0005 2.2774 2.2774 2.2774 2.2774 2.2774 2.2774
C2 1.5749 2.1663 2.1663 1.5749 2.3957 2.3957 1.0939 1.0939 3.1828 2.4854 2.4854 3.1828
C3 1.5749 2.1663 2.1663 1.5749 2.3957 2.3957 2.4854 3.1828 1.0939 1.0939 3.1828 2.4854
C4 1.5749 2.1663 2.1663 1.5749 2.3957 2.3957 3.1828 2.4854 2.4854 3.1828 1.0939 1.0939
C5 1.9142 1.5749 1.5749 1.5749 3.0005 1.0862 2.2774 2.2774 2.2774 2.2774 2.2774 2.2774
H6 1.0862 2.3957 2.3957 2.3957 3.0005 4.0867 2.9061 2.9061 2.9061 2.9061 2.9061 2.9061
H7 3.0005 2.3957 2.3957 2.3957 1.0862 4.0867 2.9061 2.9061 2.9061 2.9061 2.9061 2.9061
H8 2.2774 1.0939 2.4854 3.1828 2.2774 2.9061 2.9061 1.8247 3.5793 2.2992 3.5793 4.1239
H9 2.2774 1.0939 3.1828 2.4854 2.2774 2.9061 2.9061 1.8247 4.1239 3.5793 2.2992 3.5793
H10 2.2774 3.1828 1.0939 2.4854 2.2774 2.9061 2.9061 3.5793 4.1239 1.8247 3.5793 2.2992
H11 2.2774 2.4854 1.0939 3.1828 2.2774 2.9061 2.9061 2.2992 3.5793 1.8247 4.1239 3.5793
H12 2.2774 2.4854 3.1828 1.0939 2.2774 2.9061 2.9061 3.5793 2.2992 3.5793 4.1239 1.8247
H13 2.2774 3.1828 2.4854 1.0939 2.2774 2.9061 2.9061 4.1239 3.5793 2.2992 3.5793 1.8247
Maximum atom distance is 4.1239Å 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 74.851 C1 C3 C5 74.851
C1 C4 C5 74.851 C2 C1 C3 86.904
C2 C1 C4 86.904 C2 C5 C3 86.904
C2 C5 C4 86.904 C3 C1 C4 86.904
C3 C5 C4 86.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.984 C1 C2 H9 115.984
C1 C3 H10 115.983 C1 C3 H11 115.984
C1 C4 H12 115.984 C1 C4 H13 115.983
C2 C1 H6 127.426 C2 C5 H7 127.426
C3 C1 H6 127.426 C3 C5 H7 127.426
C4 C1 H6 127.426 C4 C5 H7 127.426
C5 C2 H8 115.984 C5 C2 H9 115.984
C5 C3 H10 115.983 C5 C3 H11 115.984
C5 C4 H12 115.984 C5 C4 H13 115.983
H8 C2 H9 113.035 H10 C3 H11 113.035
H12 C4 H13 113.035

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