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

wB97X-D/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 0.9366   0.0000 0.0000 0.9366
C2 0.0000 1.2345 0.0000   1.2345 0.0000 0.0000
C3 1.0691 -0.6172 0.0000   -0.6172 1.0691 0.0000
C4 -1.0691 -0.6172 0.0000   -0.6172 -1.0691 0.0000
C5 0.0000 0.0000 -0.9366   0.0000 0.0000 -0.9366
H6 0.0000 0.0000 2.0237   0.0000 0.0000 2.0237
H7 0.0000 0.0000 -2.0237   0.0000 0.0000 -2.0237
H8 0.9017 1.8471 0.0000   1.8471 0.9017 0.0000
H9 -0.9017 1.8471 0.0000   1.8471 -0.9017 0.0000
H10 1.1488 -1.7044 0.0000   -1.7044 1.1488 0.0000
H11 2.0504 -0.1426 0.0000   -0.1426 2.0504 0.0000
H12 -2.0504 -0.1426 0.0000   -0.1426 -2.0504 0.0000
H13 -1.1488 -1.7044 0.0000   -1.7044 -1.1488 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5495 1.5495 1.5495 1.8732 1.0871 2.9603 2.2587 2.2587 2.2587 2.2587 2.2587 2.2587
C2 1.5495 2.1381 2.1381 1.5495 2.3705 2.3705 1.0901 1.0901 3.1554 2.4700 2.4700 3.1554
C3 1.5495 2.1381 2.1381 1.5495 2.3705 2.3705 2.4700 3.1554 1.0901 1.0901 3.1554 2.4700
C4 1.5495 2.1381 2.1381 1.5495 2.3705 2.3705 3.1554 2.4700 2.4700 3.1554 1.0901 1.0901
C5 1.8732 1.5495 1.5495 1.5495 2.9603 1.0871 2.2587 2.2587 2.2587 2.2587 2.2587 2.2587
H6 1.0871 2.3705 2.3705 2.3705 2.9603 4.0474 2.8845 2.8845 2.8845 2.8845 2.8845 2.8845
H7 2.9603 2.3705 2.3705 2.3705 1.0871 4.0474 2.8845 2.8845 2.8845 2.8845 2.8845 2.8845
H8 2.2587 1.0901 2.4700 3.1554 2.2587 2.8845 2.8845 1.8034 3.5601 2.2975 3.5601 4.1009
H9 2.2587 1.0901 3.1554 2.4700 2.2587 2.8845 2.8845 1.8034 4.1009 3.5601 2.2975 3.5601
H10 2.2587 3.1554 1.0901 2.4700 2.2587 2.8845 2.8845 3.5601 4.1009 1.8034 3.5601 2.2975
H11 2.2587 2.4700 1.0901 3.1554 2.2587 2.8845 2.8845 2.2975 3.5601 1.8034 4.1009 3.5601
H12 2.2587 2.4700 3.1554 1.0901 2.2587 2.8845 2.8845 3.5601 2.2975 3.5601 4.1009 1.8034
H13 2.2587 3.1554 2.4700 1.0901 2.2587 2.8845 2.8845 4.1009 3.5601 2.2975 3.5601 1.8034
Maximum atom distance is 4.1009Å 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 74.376 C1 C3 C5 74.376
C1 C4 C5 74.376 C2 C1 C3 87.249
C2 C1 C4 87.249 C2 C5 C3 87.249
C2 C5 C4 87.249 C3 C1 C4 87.249
C3 C5 C4 87.249
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.596 C1 C2 H9 116.596
C1 C3 H10 116.596 C1 C3 H11 116.596
C1 C4 H12 116.596 C1 C4 H13 116.596
C2 C1 H6 127.188 C2 C5 H7 127.188
C3 C1 H6 127.188 C3 C5 H7 127.188
C4 C1 H6 127.188 C4 C5 H7 127.188
C5 C2 H8 116.596 C5 C2 H9 116.596
C5 C3 H10 116.596 C5 C3 H11 116.596
C5 C4 H12 116.596 C5 C4 H13 116.596
H8 C2 H9 111.616 H10 C3 H11 111.616
H12 C4 H13 111.616

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