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

B3PW91/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9348   0.0000 0.0000 0.9348
C2 0.0000 1.2342 0.0000   1.2342 0.0000 0.0000
C3 1.0689 -0.6171 0.0000   -0.6171 1.0689 0.0000
C4 -1.0689 -0.6171 0.0000   -0.6171 -1.0689 0.0000
C5 0.0000 0.0000 -0.9348   0.0000 0.0000 -0.9348
H6 0.0000 0.0000 2.0246   0.0000 0.0000 2.0246
H7 0.0000 0.0000 -2.0246   0.0000 0.0000 -2.0246
H8 0.9034 1.8470 0.0000   1.8470 0.9034 0.0000
H9 -0.9034 1.8470 0.0000   1.8470 -0.9034 0.0000
H10 1.1479 -1.7059 0.0000   -1.7059 1.1479 0.0000
H11 2.0513 -0.1411 0.0000   -0.1411 2.0513 0.0000
H12 -2.0513 -0.1411 0.0000   -0.1411 -2.0513 0.0000
H13 -1.1479 -1.7059 0.0000   -1.7059 -1.1479 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5483 1.5483 1.5483 1.8695 1.0898 2.9594 2.2586 2.2586 2.2586 2.2586 2.2586 2.2586
C2 1.5483 2.1378 2.1378 1.5483 2.3711 2.3711 1.0916 1.0916 3.1562 2.4697 2.4697 3.1562
C3 1.5483 2.1378 2.1378 1.5483 2.3711 2.3711 2.4697 3.1562 1.0916 1.0916 3.1562 2.4697
C4 1.5483 2.1378 2.1378 1.5483 2.3711 2.3711 3.1562 2.4697 2.4697 3.1562 1.0916 1.0916
C5 1.8695 1.5483 1.5483 1.5483 2.9594 1.0898 2.2586 2.2586 2.2586 2.2586 2.2586 2.2586
H6 1.0898 2.3711 2.3711 2.3711 2.9594 4.0492 2.8856 2.8856 2.8856 2.8856 2.8856 2.8856
H7 2.9594 2.3711 2.3711 2.3711 1.0898 4.0492 2.8856 2.8856 2.8856 2.8856 2.8856 2.8856
H8 2.2586 1.0916 2.4697 3.1562 2.2586 2.8856 2.8856 1.8068 3.5613 2.2957 3.5613 4.1025
H9 2.2586 1.0916 3.1562 2.4697 2.2586 2.8856 2.8856 1.8068 4.1025 3.5613 2.2957 3.5613
H10 2.2586 3.1562 1.0916 2.4697 2.2586 2.8856 2.8856 3.5613 4.1025 1.8068 3.5613 2.2957
H11 2.2586 2.4697 1.0916 3.1562 2.2586 2.8856 2.8856 2.2957 3.5613 1.8068 4.1026 3.5613
H12 2.2586 2.4697 3.1562 1.0916 2.2586 2.8856 2.8856 3.5613 2.2957 3.5613 4.1026 1.8068
H13 2.2586 3.1562 2.4697 1.0916 2.2586 2.8856 2.8856 4.1025 3.5613 2.2957 3.5613 1.8068
Maximum atom distance is 4.1026Å 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 74.278 C1 C3 C5 74.278
C1 C4 C5 74.278 C2 C1 C3 87.319
C2 C1 C4 87.319 C2 C5 C3 87.319
C2 C5 C4 87.319 C3 C1 C4 87.319
C3 C5 C4 87.319
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.583 C1 C2 H9 116.583
C1 C3 H10 116.583 C1 C3 H11 116.583
C1 C4 H12 116.583 C1 C4 H13 116.583
C2 C1 H6 127.139 C2 C5 H7 127.139
C3 C1 H6 127.139 C3 C5 H7 127.139
C4 C1 H6 127.139 C4 C5 H7 127.139
C5 C2 H8 116.583 C5 C2 H9 116.583
C5 C3 H10 116.583 C5 C3 H11 116.583
C5 C4 H12 116.583 C5 C4 H13 116.583
H8 C2 H9 111.701 H10 C3 H11 111.701
H12 C4 H13 111.701

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