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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/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9437   0.0000 0.0000 0.9437
C2 0.0000 1.2452 0.0000   1.2012 0.3280 0.0000
C3 1.0783 -0.6226 0.0000   -0.8846 0.8763 0.0000
C4 -1.0783 -0.6226 0.0000   -0.3166 -1.2042 0.0000
C5 0.0000 0.0000 -0.9437   0.0000 0.0000 -0.9437
H6 0.0000 0.0000 2.0496   0.0000 0.0000 2.0496
H7 0.0000 0.0000 -2.0496   0.0000 0.0000 -2.0496
H8 0.9152 1.8672 0.0000   1.5602 1.3747 0.0000
H9 -0.9152 1.8672 0.0000   2.0424 -0.3911 0.0000
H10 1.1594 -1.7262 0.0000   -1.9707 0.6638 0.0000
H11 2.0747 -0.1410 0.0000   -0.6825 1.9643 0.0000
H12 -2.0747 -0.1410 0.0000   0.4104 -2.0386 0.0000
H13 -1.1594 -1.7262 0.0000   -1.3599 -1.5732 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5624 1.5624 1.5624 1.8874 1.1059 2.9933 2.2836 2.2836 2.2836 2.2836 2.2836 2.2836
C2 1.5624 2.1567 2.1567 1.5624 2.3982 2.3982 1.1066 1.1066 3.1896 2.4951 2.4951 3.1896
C3 1.5624 2.1567 2.1567 1.5624 2.3982 2.3982 2.4951 3.1896 1.1066 1.1066 3.1896 2.4951
C4 1.5624 2.1567 2.1567 1.5624 2.3982 2.3982 3.1896 2.4951 2.4951 3.1896 1.1066 1.1066
C5 1.8874 1.5624 1.5624 1.5624 2.9933 1.1059 2.2836 2.2836 2.2836 2.2836 2.2836 2.2836
H6 1.1059 2.3982 2.3982 2.3982 2.9933 4.0991 2.9197 2.9197 2.9197 2.9197 2.9197 2.9197
H7 2.9933 2.3982 2.3982 2.3982 1.1059 4.0991 2.9197 2.9197 2.9197 2.9197 2.9197 2.9197
H8 2.2836 1.1066 2.4951 3.1896 2.2836 2.9197 2.9197 1.8305 3.6017 2.3189 3.6017 4.1494
H9 2.2836 1.1066 3.1896 2.4951 2.2836 2.9197 2.9197 1.8305 4.1494 3.6017 2.3189 3.6017
H10 2.2836 3.1896 1.1066 2.4951 2.2836 2.9197 2.9197 3.6017 4.1494 1.8305 3.6017 2.3189
H11 2.2836 2.4951 1.1066 3.1896 2.2836 2.9197 2.9197 2.3189 3.6017 1.8305 4.1494 3.6017
H12 2.2836 2.4951 3.1896 1.1066 2.2836 2.9197 2.9197 3.6017 2.3189 3.6017 4.1494 1.8305
H13 2.2836 3.1896 2.4951 1.1066 2.2836 2.9197 2.9197 4.1494 3.6017 2.3189 3.6017 1.8305
Maximum atom distance is 4.1494Å 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 74.316 C1 C3 C5 74.316
C1 C4 C5 74.316 C2 C1 C3 87.292
C2 C1 C4 87.292 C2 C5 C3 87.292
C2 C5 C4 87.292 C3 C1 C4 87.292
C3 C5 C4 87.292
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.615 C1 C2 H9 116.615
C1 C3 H10 116.616 C1 C3 H11 116.615
C1 C4 H12 116.615 C1 C4 H13 116.616
C2 C1 H6 127.158 C2 C5 H7 127.158
C3 C1 H6 127.158 C3 C5 H7 127.158
C4 C1 H6 127.158 C4 C5 H7 127.158
C5 C2 H8 116.615 C5 C2 H9 116.615
C5 C3 H10 116.616 C5 C3 H11 116.615
C5 C4 H12 116.615 C5 C4 H13 116.616
H8 C2 H9 111.594 H10 C3 H11 111.594
H12 C4 H13 111.594

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