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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

B97D3/3-21G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9629   0.0000 0.0000 0.9629
C2 0.0000 1.2610 0.0000   0.0000 1.2610 0.0000
C3 1.0920 -0.6305 0.0000   1.0920 -0.6305 0.0000
C4 -1.0920 -0.6305 0.0000   -1.0920 -0.6305 0.0000
C5 0.0000 0.0000 -0.9629   0.0000 0.0000 -0.9629
H6 0.0000 0.0000 2.0534   0.0000 0.0000 2.0534
H7 0.0000 0.0000 -2.0534   0.0000 0.0000 -2.0534
H8 0.9156 1.8662 0.0000   0.9156 1.8662 0.0000
H9 -0.9156 1.8662 0.0000   -0.9156 1.8662 0.0000
H10 1.1584 -1.7260 0.0000   1.1584 -1.7260 0.0000
H11 2.0739 -0.1402 0.0000   2.0739 -0.1402 0.0000
H12 -2.0739 -0.1402 0.0000   -2.0739 -0.1402 0.0000
H13 -1.1584 -1.7260 0.0000   -1.1584 -1.7260 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 1.9258 1.0905 3.0163 2.2909 2.2909 2.2909 2.2909 2.2909 2.2909
C2 1.5866 2.1841 2.1841 1.5866 2.4097 2.4097 1.0975 1.0975 3.2037 2.5029 2.5029 3.2037
C3 1.5866 2.1841 2.1841 1.5866 2.4097 2.4097 2.5029 3.2037 1.0975 1.0975 3.2037 2.5029
C4 1.5866 2.1841 2.1841 1.5866 2.4097 2.4097 3.2037 2.5029 2.5029 3.2037 1.0975 1.0975
C5 1.9258 1.5866 1.5866 1.5866 3.0163 1.0905 2.2909 2.2909 2.2909 2.2909 2.2909 2.2909
H6 1.0905 2.4097 2.4097 2.4097 3.0163 4.1068 2.9219 2.9219 2.9219 2.9219 2.9219 2.9219
H7 3.0163 2.4097 2.4097 2.4097 1.0905 4.1068 2.9219 2.9219 2.9219 2.9219 2.9219 2.9219
H8 2.2909 1.0975 2.5029 3.2037 2.2909 2.9219 2.9219 1.8312 3.6004 2.3167 3.6004 4.1479
H9 2.2909 1.0975 3.2037 2.5029 2.2909 2.9219 2.9219 1.8312 4.1479 3.6004 2.3167 3.6004
H10 2.2909 3.2037 1.0975 2.5029 2.2909 2.9219 2.9219 3.6004 4.1479 1.8312 3.6004 2.3167
H11 2.2909 2.5029 1.0975 3.2037 2.2909 2.9219 2.9219 2.3167 3.6004 1.8312 4.1479 3.6004
H12 2.2909 2.5029 3.2037 1.0975 2.2909 2.9219 2.9219 3.6004 2.3167 3.6004 4.1479 1.8312
H13 2.2909 3.2037 2.5029 1.0975 2.2909 2.9219 2.9219 4.1479 3.6004 2.3167 3.6004 1.8312
Maximum atom distance is 4.1479Å 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 74.733 C1 C3 C5 74.733
C1 C4 C5 74.733 C2 C1 C3 86.990
C2 C1 C4 86.990 C2 C5 C3 86.990
C2 C5 C4 86.990 C3 C1 C4 86.990
C3 C5 C4 86.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.993 C1 C2 H9 115.993
C1 C3 H10 115.993 C1 C3 H11 115.993
C1 C4 H12 115.993 C1 C4 H13 115.993
C2 C1 H6 127.367 C2 C5 H7 127.367
C3 C1 H6 127.367 C3 C5 H7 127.367
C4 C1 H6 127.367 C4 C5 H7 127.367
C5 C2 H8 115.993 C5 C2 H9 115.993
C5 C3 H10 115.993 C5 C3 H11 115.993
C5 C4 H12 115.993 C5 C4 H13 115.993
H8 C2 H9 113.070 H10 C3 H11 113.070
H12 C4 H13 113.070

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