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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/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 0.9635   0.0000 0.0000 0.9635
C2 0.0000 1.2606 0.0000   -0.6305 1.0916 0.0000
C3 1.0917 -0.6303 0.0000   1.2606 0.0002 0.0000
C4 -1.0917 -0.6303 0.0000   -0.6301 -1.0918 0.0000
C5 0.0000 0.0000 -0.9635   0.0000 0.0000 -0.9635
H6 0.0000 0.0000 2.0586   0.0000 0.0000 2.0586
H7 0.0000 0.0000 -2.0586   0.0000 0.0000 -2.0586
H8 0.9202 1.8675 0.0000   -0.1371 2.0774 0.0000
H9 -0.9202 1.8675 0.0000   -1.7308 1.1570 0.0000
H10 1.1572 -1.7307 0.0000   1.8676 -0.9199 0.0000
H11 2.0774 -0.1368 0.0000   1.8674 0.9205 0.0000
H12 -2.0774 -0.1368 0.0000   -1.7305 -1.1575 0.0000
H13 -1.1572 -1.7307 0.0000   -0.1365 -2.0774 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5866 1.5866 1.5866 1.9269 1.0951 3.0220 2.2941 2.2941 2.2941 2.2941 2.2941 2.2941
C2 1.5866 2.1834 2.1834 1.5866 2.4139 2.4139 1.1023 1.1023 3.2073 2.5037 2.5037 3.2073
C3 1.5866 2.1834 2.1834 1.5866 2.4139 2.4139 2.5037 3.2073 1.1023 1.1023 3.2073 2.5037
C4 1.5866 2.1834 2.1834 1.5866 2.4139 2.4139 3.2073 2.5037 2.5037 3.2073 1.1023 1.1023
C5 1.9269 1.5866 1.5866 1.5866 3.0220 1.0951 2.2941 2.2941 2.2941 2.2941 2.2941 2.2941
H6 1.0951 2.4139 2.4139 2.4139 3.0220 4.1172 2.9278 2.9278 2.9278 2.9278 2.9278 2.9278
H7 3.0220 2.4139 2.4139 2.4139 1.0951 4.1172 2.9278 2.9278 2.9278 2.9278 2.9278 2.9278
H8 2.2941 1.1023 2.5037 3.2073 2.2941 2.9278 2.9278 1.8404 3.6060 2.3144 3.6060 4.1549
H9 2.2941 1.1023 3.2073 2.5037 2.2941 2.9278 2.9278 1.8404 4.1549 3.6060 2.3144 3.6060
H10 2.2941 3.2073 1.1023 2.5037 2.2941 2.9278 2.9278 3.6060 4.1549 1.8404 3.6060 2.3144
H11 2.2941 2.5037 1.1023 3.2073 2.2941 2.9278 2.9278 2.3144 3.6060 1.8404 4.1549 3.6060
H12 2.2941 2.5037 3.2073 1.1023 2.2941 2.9278 2.9278 3.6060 2.3144 3.6060 4.1549 1.8404
H13 2.2941 3.2073 2.5037 1.1023 2.2941 2.9278 2.9278 4.1549 3.6060 2.3144 3.6060 1.8404
Maximum atom distance is 4.1549Å 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 74.780 C1 C3 C5 74.780
C1 C4 C5 74.780 C2 C1 C3 86.956
C2 C1 C4 86.956 C2 C5 C3 86.956
C2 C5 C4 86.956 C3 C1 C4 86.956
C3 C5 C4 86.956
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.941 C1 C2 H9 115.941
C1 C3 H10 115.941 C1 C3 H11 115.941
C1 C4 H12 115.941 C1 C4 H13 115.941
C2 C1 H6 127.390 C2 C5 H7 127.390
C3 C1 H6 127.390 C3 C5 H7 127.390
C4 C1 H6 127.390 C4 C5 H7 127.390
C5 C2 H8 115.941 C5 C2 H9 115.941
C5 C3 H10 115.941 C5 C3 H11 115.941
C5 C4 H12 115.941 C5 C4 H13 115.941
H8 C2 H9 113.188 H10 C3 H11 113.188
H12 C4 H13 113.188

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