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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

B3LYP/CEP-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9524   0.0000 0.0000 0.9524
C2 0.0000 1.2515 0.0000   1.2085 0.3252 0.0000
C3 1.0838 -0.6257 0.0000   -0.8858 0.8840 0.0000
C4 -1.0838 -0.6257 0.0000   -0.3226 -1.2091 0.0000
C5 0.0000 0.0000 -0.9524   0.0000 0.0000 -0.9524
H6 0.0000 0.0000 2.0541   0.0000 0.0000 2.0541
H7 0.0000 0.0000 -2.0541   0.0000 0.0000 -2.0541
H8 0.9114 1.8738 0.0000   1.5727 1.3669 0.0000
H9 -0.9114 1.8738 0.0000   2.0463 -0.3932 0.0000
H10 1.1671 -1.7262 0.0000   -1.9701 0.6785 0.0000
H11 2.0785 -0.1476 0.0000   -0.6826 1.9687 0.0000
H12 -2.0785 -0.1476 0.0000   0.3975 -2.0454 0.0000
H13 -1.1671 -1.7262 0.0000   -1.3636 -1.5755 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5726 1.5726 1.5726 1.9048 1.1017 3.0065 2.2910 2.2910 2.2910 2.2910 2.2910 2.2910
C2 1.5726 2.1676 2.1676 1.5726 2.4053 2.4053 1.1036 1.1036 3.1982 2.5055 2.5055 3.1982
C3 1.5726 2.1676 2.1676 1.5726 2.4053 2.4053 2.5055 3.1982 1.1036 1.1036 3.1982 2.5055
C4 1.5726 2.1676 2.1676 1.5726 2.4053 2.4053 3.1982 2.5055 2.5055 3.1982 1.1036 1.1036
C5 1.9048 1.5726 1.5726 1.5726 3.0065 1.1017 2.2910 2.2910 2.2910 2.2910 2.2910 2.2910
H6 1.1017 2.4053 2.4053 2.4053 3.0065 4.1082 2.9259 2.9259 2.9259 2.9259 2.9259 2.9259
H7 3.0065 2.4053 2.4053 2.4053 1.1017 4.1082 2.9259 2.9259 2.9259 2.9259 2.9259 2.9259
H8 2.2910 1.1036 2.5055 3.1982 2.2910 2.9259 2.9259 1.8227 3.6091 2.3342 3.6091 4.1569
H9 2.2910 1.1036 3.1982 2.5055 2.2910 2.9259 2.9259 1.8227 4.1569 3.6091 2.3342 3.6091
H10 2.2910 3.1982 1.1036 2.5055 2.2910 2.9259 2.9259 3.6091 4.1569 1.8227 3.6091 2.3342
H11 2.2910 2.5055 1.1036 3.1982 2.2910 2.9259 2.9259 2.3342 3.6091 1.8227 4.1569 3.6091
H12 2.2910 2.5055 3.1982 1.1036 2.2910 2.9259 2.9259 3.6091 2.3342 3.6091 4.1569 1.8227
H13 2.2910 3.1982 2.5055 1.1036 2.2910 2.9259 2.9259 4.1569 3.6091 2.3342 3.6091 1.8227
Maximum atom distance is 4.1569Å 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 74.544 C1 C3 C5 74.544
C1 C4 C5 74.544 C2 C1 C3 87.127
C2 C1 C4 87.127 C2 C5 C3 87.127
C2 C5 C4 87.127 C3 C1 C4 87.127
C3 C5 C4 87.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.665 C1 C2 H9 116.665
C1 C3 H10 116.665 C1 C3 H11 116.665
C1 C4 H12 116.665 C1 C4 H13 116.665
C2 C1 H6 127.272 C2 C5 H7 127.272
C3 C1 H6 127.272 C3 C5 H7 127.272
C4 C1 H6 127.272 C4 C5 H7 127.272
C5 C2 H8 116.665 C5 C2 H9 116.665
C5 C3 H10 116.665 C5 C3 H11 116.665
C5 C4 H12 116.665 C5 C4 H13 116.665
H8 C2 H9 111.342 H10 C3 H11 111.342
H12 C4 H13 111.342

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