return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/6-31G(2df,p)


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9397   0.0000 0.0000 0.9397
C2 0.0000 1.2410 0.0000   0.0301 1.2406 0.0000
C3 1.0747 -0.6205 0.0000   1.0594 -0.6463 0.0000
C4 -1.0747 -0.6205 0.0000   -1.0894 -0.5943 0.0000
C5 0.0000 0.0000 -0.9397   0.0000 0.0000 -0.9397
H6 0.0000 0.0000 2.0308   0.0000 0.0000 2.0308
H7 0.0000 0.0000 -2.0308   0.0000 0.0000 -2.0308
H8 0.9038 1.8571 0.0000   0.9485 1.8347 0.0000
H9 -0.9038 1.8571 0.0000   -0.8586 1.8784 0.0000
H10 1.1564 -1.7113 0.0000   1.1146 -1.7388 0.0000
H11 2.0602 -0.1458 0.0000   2.0560 -0.1957 0.0000
H12 -2.0602 -0.1458 0.0000   -2.0631 -0.0959 0.0000
H13 -1.1564 -1.7113 0.0000   -1.1975 -1.6828 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5566 1.5566 1.5566 1.8794 1.0911 2.9705 2.2691 2.2691 2.2691 2.2691 2.2691 2.2691
C2 1.5566 2.1494 2.1494 1.5566 2.3800 2.3800 1.0938 1.0938 3.1706 2.4835 2.4835 3.1706
C3 1.5566 2.1494 2.1494 1.5566 2.3800 2.3800 2.4835 3.1706 1.0938 1.0938 3.1706 2.4835
C4 1.5566 2.1494 2.1494 1.5566 2.3800 2.3800 3.1706 2.4835 2.4835 3.1706 1.0938 1.0938
C5 1.8794 1.5566 1.5566 1.5566 2.9705 1.0911 2.2691 2.2691 2.2691 2.2691 2.2691 2.2691
H6 1.0911 2.3800 2.3800 2.3800 2.9705 4.0616 2.8965 2.8965 2.8965 2.8965 2.8965 2.8965
H7 2.9705 2.3800 2.3800 2.3800 1.0911 4.0616 2.8965 2.8965 2.8965 2.8965 2.8965 2.8965
H8 2.2691 1.0938 2.4835 3.1706 2.2691 2.8965 2.8965 1.8076 3.5773 2.3128 3.5773 4.1204
H9 2.2691 1.0938 3.1706 2.4835 2.2691 2.8965 2.8965 1.8076 4.1204 3.5773 2.3128 3.5773
H10 2.2691 3.1706 1.0938 2.4835 2.2691 2.8965 2.8965 3.5773 4.1204 1.8076 3.5773 2.3128
H11 2.2691 2.4835 1.0938 3.1706 2.2691 2.8965 2.8965 2.3128 3.5773 1.8076 4.1204 3.5773
H12 2.2691 2.4835 3.1706 1.0938 2.2691 2.8965 2.8965 3.5773 2.3128 3.5773 4.1204 1.8076
H13 2.2691 3.1706 2.4835 1.0938 2.2691 2.8965 2.8965 4.1204 3.5773 2.3128 3.5773 1.8076
Maximum atom distance is 4.1204Å 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 74.267 C1 C3 C5 74.267
C1 C4 C5 74.267 C2 C1 C3 87.327
C2 C1 C4 87.327 C2 C5 C3 87.327
C2 C5 C4 87.327 C3 C1 C4 87.327
C3 C5 C4 87.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.682 C1 C2 H9 116.682
C1 C3 H10 116.682 C1 C3 H11 116.682
C1 C4 H12 116.682 C1 C4 H13 116.682
C2 C1 H6 127.134 C2 C5 H7 127.134
C3 C1 H6 127.134 C3 C5 H7 127.134
C4 C1 H6 127.134 C4 C5 H7 127.134
C5 C2 H8 116.682 C5 C2 H9 116.682
C5 C3 H10 116.682 C5 C3 H11 116.682
C5 C4 H12 116.682 C5 C4 H13 116.682
H8 C2 H9 111.438 H10 C3 H11 111.438
H12 C4 H13 111.438

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