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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

MP2/6-31G(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 0.9380   0.0000 0.0000 0.9380
C2 0.0000 1.2345 0.0000   1.1914 0.3231 0.0000
C3 1.0691 -0.6172 0.0000   -0.8756 0.8702 0.0000
C4 -1.0691 -0.6172 0.0000   -0.3159 -1.1934 0.0000
C5 0.0000 0.0000 -0.9380   0.0000 0.0000 -0.9380
H6 0.0000 0.0000 2.0269   0.0000 0.0000 2.0269
H7 0.0000 0.0000 -2.0269   0.0000 0.0000 -2.0269
H8 0.9045 1.8459 0.0000   1.5447 1.3562 0.0000
H9 -0.9045 1.8459 0.0000   2.0183 -0.3898 0.0000
H10 1.1463 -1.7063 0.0000   -1.9469 0.6597 0.0000
H11 2.0509 -0.1396 0.0000   -0.6716 1.9428 0.0000
H12 -2.0509 -0.1396 0.0000   0.4021 -2.0159 0.0000
H13 -1.1463 -1.7063 0.0000   -1.3467 -1.5530 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5504 1.5504 1.5504 1.8760 1.0889 2.9649 2.2595 2.2595 2.2595 2.2595 2.2595 2.2595
C2 1.5504 2.1382 2.1382 1.5504 2.3732 2.3732 1.0918 1.0918 3.1563 2.4686 2.4686 3.1563
C3 1.5504 2.1382 2.1382 1.5504 2.3732 2.3732 2.4686 3.1563 1.0918 1.0918 3.1563 2.4686
C4 1.5504 2.1382 2.1382 1.5504 2.3732 2.3732 3.1563 2.4686 2.4686 3.1563 1.0918 1.0918
C5 1.8760 1.5504 1.5504 1.5504 2.9649 1.0889 2.2595 2.2595 2.2595 2.2595 2.2595 2.2595
H6 1.0889 2.3732 2.3732 2.3732 2.9649 4.0537 2.8868 2.8868 2.8868 2.8868 2.8868 2.8868
H7 2.9649 2.3732 2.3732 2.3732 1.0889 4.0537 2.8868 2.8868 2.8868 2.8868 2.8868 2.8868
H8 2.2595 1.0918 2.4686 3.1563 2.2595 2.8868 2.8868 1.8091 3.5604 2.2926 3.5604 4.1017
H9 2.2595 1.0918 3.1563 2.4686 2.2595 2.8868 2.8868 1.8091 4.1017 3.5604 2.2926 3.5604
H10 2.2595 3.1563 1.0918 2.4686 2.2595 2.8868 2.8868 3.5604 4.1017 1.8091 3.5604 2.2926
H11 2.2595 2.4686 1.0918 3.1563 2.2595 2.8868 2.8868 2.2926 3.5604 1.8091 4.1017 3.5604
H12 2.2595 2.4686 3.1563 1.0918 2.2595 2.8868 2.8868 3.5604 2.2926 3.5604 4.1017 1.8091
H13 2.2595 3.1563 2.4686 1.0918 2.2595 2.8868 2.8868 4.1017 3.5604 2.2926 3.5604 1.8091
Maximum atom distance is 4.1017Å 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 74.458 C1 C3 C5 74.458
C1 C4 C5 74.458 C2 C1 C3 87.189
C2 C1 C4 87.189 C2 C5 C3 87.189
C2 C5 C4 87.189 C3 C1 C4 87.189
C3 C5 C4 87.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.481 C1 C2 H9 116.481
C1 C3 H10 116.481 C1 C3 H11 116.481
C1 C4 H12 116.481 C1 C4 H13 116.481
C2 C1 H6 127.229 C2 C5 H7 127.229
C3 C1 H6 127.229 C3 C5 H7 127.229
C4 C1 H6 127.229 C4 C5 H7 127.229
C5 C2 H8 116.481 C5 C2 H9 116.481
C5 C3 H10 116.481 C5 C3 H11 116.481
C5 C4 H12 116.481 C5 C4 H13 116.481
H8 C2 H9 111.886 H10 C3 H11 111.886
H12 C4 H13 111.886

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