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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

CCSD(T)=FULL/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 0.9517   0.0000 0.0000 0.9517
C2 0.0000 1.2487 0.0000   1.2487 0.0000 0.0000
C3 1.0814 -0.6243 0.0000   -0.6243 1.0814 0.0000
C4 -1.0814 -0.6243 0.0000   -0.6243 -1.0814 0.0000
C5 0.0000 0.0000 -0.9517   0.0000 0.0000 -0.9517
H6 0.0000 0.0000 2.0531   0.0000 0.0000 2.0531
H7 0.0000 0.0000 -2.0531   0.0000 0.0000 -2.0531
H8 0.9143 1.8674 0.0000   1.8674 0.9143 0.0000
H9 -0.9143 1.8674 0.0000   1.8674 -0.9143 0.0000
H10 1.1600 -1.7255 0.0000   -1.7255 1.1600 0.0000
H11 2.0744 -0.1419 0.0000   -0.1419 2.0744 0.0000
H12 -2.0744 -0.1419 0.0000   -0.1419 -2.0744 0.0000
H13 -1.1600 -1.7255 0.0000   -1.7255 -1.1600 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5700 1.5700 1.5700 1.9033 1.1014 3.0047 2.2867 2.2867 2.2867 2.2867 2.2867 2.2867
C2 1.5700 2.1628 2.1628 1.5700 2.4030 2.4030 1.1040 1.1040 3.1924 2.4973 2.4973 3.1924
C3 1.5700 2.1628 2.1628 1.5700 2.4030 2.4030 2.4973 3.1924 1.1040 1.1040 3.1924 2.4973
C4 1.5700 2.1628 2.1628 1.5700 2.4030 2.4030 3.1924 2.4973 2.4973 3.1924 1.1040 1.1040
C5 1.9033 1.5700 1.5700 1.5700 3.0047 1.1014 2.2867 2.2867 2.2867 2.2867 2.2867 2.2867
H6 1.1014 2.4030 2.4030 2.4030 3.0047 4.1062 2.9220 2.9220 2.9220 2.9220 2.9220 2.9220
H7 3.0047 2.4030 2.4030 2.4030 1.1014 4.1062 2.9220 2.9220 2.9220 2.9220 2.9220 2.9220
H8 2.2867 1.1040 2.4973 3.1924 2.2867 2.9220 2.9220 1.8287 3.6013 2.3201 3.6013 4.1488
H9 2.2867 1.1040 3.1924 2.4973 2.2867 2.9220 2.9220 1.8287 4.1488 3.6013 2.3201 3.6013
H10 2.2867 3.1924 1.1040 2.4973 2.2867 2.9220 2.9220 3.6013 4.1488 1.8287 3.6013 2.3201
H11 2.2867 2.4973 1.1040 3.1924 2.2867 2.9220 2.9220 2.3201 3.6013 1.8287 4.1488 3.6013
H12 2.2867 2.4973 3.1924 1.1040 2.2867 2.9220 2.9220 3.6013 2.3201 3.6013 4.1488 1.8287
H13 2.2867 3.1924 2.4973 1.1040 2.2867 2.9220 2.9220 4.1488 3.6013 2.3201 3.6013 1.8287
Maximum atom distance is 4.1488Å 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 74.625 C1 C3 C5 74.624
C1 C4 C5 74.624 C2 C1 C3 87.068
C2 C1 C4 87.068 C2 C5 C3 87.068
C2 C5 C4 87.068 C3 C1 C4 87.069
C3 C5 C4 87.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.471 C1 C2 H9 116.471
C1 C3 H10 116.471 C1 C3 H11 116.471
C1 C4 H12 116.471 C1 C4 H13 116.471
C2 C1 H6 127.312 C2 C5 H7 127.312
C3 C1 H6 127.312 C3 C5 H7 127.312
C4 C1 H6 127.312 C4 C5 H7 127.312
C5 C2 H8 116.471 C5 C2 H9 116.471
C5 C3 H10 116.471 C5 C3 H11 116.471
C5 C4 H12 116.471 C5 C4 H13 116.471
H8 C2 H9 111.828 H10 C3 H11 111.828
H12 C4 H13 111.828

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