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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

TPSSh/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9383   0.0000 0.0000 0.9383
C2 0.0000 1.2375 0.0000   1.2375 0.0000 0.0000
C3 1.0717 -0.6187 0.0000   -0.6187 1.0717 0.0000
C4 -1.0717 -0.6187 0.0000   -0.6187 -1.0717 0.0000
C5 0.0000 0.0000 -0.9383   0.0000 0.0000 -0.9383
H6 0.0000 0.0000 2.0295   0.0000 0.0000 2.0295
H7 0.0000 0.0000 -2.0295   0.0000 0.0000 -2.0295
H8 0.9055 1.8496 0.0000   1.8496 0.9055 0.0000
H9 -0.9055 1.8496 0.0000   1.8496 -0.9055 0.0000
H10 1.1491 -1.7090 0.0000   -1.7090 1.1491 0.0000
H11 2.0546 -0.1406 0.0000   -0.1406 2.0546 0.0000
H12 -2.0546 -0.1406 0.0000   -0.1406 -2.0546 0.0000
H13 -1.1491 -1.7090 0.0000   -1.7090 -1.1491 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5530 1.5530 1.5530 1.8765 1.0913 2.9678 2.2631 2.2631 2.2631 2.2631 2.2631 2.2631
C2 1.5530 2.1434 2.1434 1.5530 2.3770 2.3770 1.0931 1.0931 3.1626 2.4740 2.4740 3.1626
C3 1.5530 2.1434 2.1434 1.5530 2.3770 2.3770 2.4740 3.1626 1.0931 1.0931 3.1626 2.4740
C4 1.5530 2.1434 2.1434 1.5530 2.3770 2.3770 3.1626 2.4740 2.4740 3.1626 1.0931 1.0931
C5 1.8765 1.5530 1.5530 1.5530 2.9678 1.0913 2.2631 2.2631 2.2631 2.2631 2.2631 2.2631
H6 1.0913 2.3770 2.3770 2.3770 2.9678 4.0591 2.8914 2.8914 2.8914 2.8914 2.8914 2.8914
H7 2.9678 2.3770 2.3770 2.3770 1.0913 4.0591 2.8914 2.8914 2.8914 2.8914 2.8914 2.8914
H8 2.2631 1.0931 2.4740 3.1626 2.2631 2.8914 2.8914 1.8111 3.5670 2.2981 3.5670 4.1092
H9 2.2631 1.0931 3.1626 2.4740 2.2631 2.8914 2.8914 1.8111 4.1092 3.5670 2.2981 3.5670
H10 2.2631 3.1626 1.0931 2.4740 2.2631 2.8914 2.8914 3.5670 4.1092 1.8111 3.5670 2.2981
H11 2.2631 2.4740 1.0931 3.1626 2.2631 2.8914 2.8914 2.2981 3.5670 1.8111 4.1092 3.5670
H12 2.2631 2.4740 3.1626 1.0931 2.2631 2.8914 2.8914 3.5670 2.2981 3.5670 4.1092 1.8111
H13 2.2631 3.1626 2.4740 1.0931 2.2631 2.8914 2.8914 4.1092 3.5670 2.2981 3.5670 1.8111
Maximum atom distance is 4.1092Å 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 74.340 C1 C3 C5 74.340
C1 C4 C5 74.340 C2 C1 C3 87.274
C2 C1 C4 87.274 C2 C5 C3 87.274
C2 C5 C4 87.274 C3 C1 C4 87.274
C3 C5 C4 87.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.505 C1 C2 H9 116.505
C1 C3 H10 116.505 C1 C3 H11 116.505
C1 C4 H12 116.505 C1 C4 H13 116.505
C2 C1 H6 127.170 C2 C5 H7 127.170
C3 C1 H6 127.170 C3 C5 H7 127.170
C4 C1 H6 127.170 C4 C5 H7 127.170
C5 C2 H8 116.505 C5 C2 H9 116.505
C5 C3 H10 116.505 C5 C3 H11 116.505
C5 C4 H12 116.505 C5 C4 H13 116.505
H8 C2 H9 111.880 H10 C3 H11 111.880
H12 C4 H13 111.880

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