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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/LANL2DZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9589   0.0000 0.0000 0.9589
C2 0.0000 1.2567 0.0000   1.2567 0.0000 0.0000
C3 1.0884 -0.6284 0.0000   -0.6284 1.0884 0.0000
C4 -1.0884 -0.6284 0.0000   -0.6284 -1.0884 0.0000
C5 0.0000 0.0000 -0.9589   0.0000 0.0000 -0.9589
H6 0.0000 0.0000 2.0492   0.0000 0.0000 2.0492
H7 0.0000 0.0000 -2.0492   0.0000 0.0000 -2.0492
H8 0.9052 1.8737 0.0000   1.8737 0.9052 0.0000
H9 -0.9052 1.8737 0.0000   1.8737 -0.9052 0.0000
H10 1.1701 -1.7208 0.0000   -1.7208 1.1701 0.0000
H11 2.0753 -0.1529 0.0000   -0.1529 2.0753 0.0000
H12 -2.0753 -0.1529 0.0000   -0.1529 -2.0753 0.0000
H13 -1.1701 -1.7208 0.0000   -1.7208 -1.1701 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5808 1.5808 1.5808 1.9179 1.0903 3.0082 2.2912 2.2912 2.2912 2.2912 2.2912 2.2912
C2 1.5808 2.1767 2.1767 1.5808 2.4039 2.4039 1.0955 1.0955 3.1992 2.5088 2.5088 3.1992
C3 1.5808 2.1767 2.1767 1.5808 2.4039 2.4039 2.5088 3.1992 1.0955 1.0955 3.1992 2.5088
C4 1.5808 2.1767 2.1767 1.5808 2.4039 2.4039 3.1992 2.5088 2.5088 3.1992 1.0955 1.0955
C5 1.9179 1.5808 1.5808 1.5808 3.0082 1.0903 2.2912 2.2912 2.2912 2.2912 2.2912 2.2912
H6 1.0903 2.4039 2.4039 2.4039 3.0082 4.0985 2.9205 2.9205 2.9205 2.9205 2.9205 2.9205
H7 3.0082 2.4039 2.4039 2.4039 1.0903 4.0985 2.9205 2.9205 2.9205 2.9205 2.9205 2.9205
H8 2.2912 1.0955 2.5088 3.1992 2.2912 2.9205 2.9205 1.8104 3.6042 2.3402 3.6042 4.1506
H9 2.2912 1.0955 3.1992 2.5088 2.2912 2.9205 2.9205 1.8104 4.1506 3.6042 2.3402 3.6042
H10 2.2912 3.1992 1.0955 2.5088 2.2912 2.9205 2.9205 3.6042 4.1506 1.8104 3.6043 2.3402
H11 2.2912 2.5088 1.0955 3.1992 2.2912 2.9205 2.9205 2.3402 3.6042 1.8104 4.1506 3.6043
H12 2.2912 2.5088 3.1992 1.0955 2.2912 2.9205 2.9205 3.6042 2.3402 3.6043 4.1506 1.8104
H13 2.2912 3.1992 2.5088 1.0955 2.2912 2.9205 2.9205 4.1506 3.6042 2.3402 3.6043 1.8104
Maximum atom distance is 4.1506Å 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 74.690 C1 C3 C5 74.690
C1 C4 C5 74.690 C2 C1 C3 87.021
C2 C1 C4 87.021 C2 C5 C3 87.021
C2 C5 C4 87.021 C3 C1 C4 87.021
C3 C5 C4 87.021
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.599 C1 C2 H9 116.599
C1 C3 H10 116.599 C1 C3 H11 116.599
C1 C4 H12 116.599 C1 C4 H13 116.599
C2 C1 H6 127.345 C2 C5 H7 127.345
C3 C1 H6 127.345 C3 C5 H7 127.345
C4 C1 H6 127.345 C4 C5 H7 127.345
C5 C2 H8 116.599 C5 C2 H9 116.599
C5 C3 H10 116.599 C5 C3 H11 116.599
C5 C4 H12 116.599 C5 C4 H13 116.599
H8 C2 H9 111.444 H10 C3 H11 111.444
H12 C4 H13 111.444

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