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

CISD/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9564   0.0000 0.0000 0.9564
C2 0.0000 1.2545 0.0000   -0.4921 1.1539 0.0000
C3 1.0864 -0.6272 0.0000   1.2454 -0.1508 0.0000
C4 -1.0864 -0.6272 0.0000   -0.7533 -1.0031 0.0000
C5 0.0000 0.0000 -0.9564   0.0000 0.0000 -0.9564
H6 0.0000 0.0000 2.0448   0.0000 0.0000 2.0448
H7 0.0000 0.0000 -2.0448   0.0000 0.0000 -2.0448
H8 0.9034 1.8685 0.0000   0.0980 2.0731 0.0000
H9 -0.9034 1.8685 0.0000   -1.5639 1.3644 0.0000
H10 1.1665 -1.7166 0.0000   1.7464 -1.1214 0.0000
H11 2.0699 -0.1519 0.0000   1.9636 0.6722 0.0000
H12 -2.0699 -0.1519 0.0000   -1.8444 -0.9517 0.0000
H13 -1.1665 -1.7166 0.0000   -0.3996 -2.0366 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5775 1.5775 1.5775 1.9129 1.0884 3.0013 2.2852 2.2852 2.2852 2.2852 2.2852 2.2852
C2 1.5775 2.1728 2.1728 1.5775 2.3990 2.3990 1.0923 1.0923 3.1919 2.5025 2.5025 3.1919
C3 1.5775 2.1728 2.1728 1.5775 2.3990 2.3990 2.5025 3.1919 1.0923 1.0923 3.1919 2.5025
C4 1.5775 2.1728 2.1728 1.5775 2.3990 2.3990 3.1919 2.5025 2.5025 3.1919 1.0923 1.0923
C5 1.9129 1.5775 1.5775 1.5775 3.0013 1.0884 2.2852 2.2852 2.2852 2.2852 2.2852 2.2852
H6 1.0884 2.3990 2.3990 2.3990 3.0013 4.0897 2.9136 2.9136 2.9136 2.9136 2.9136 2.9136
H7 3.0013 2.3990 2.3990 2.3990 1.0884 4.0897 2.9136 2.9136 2.9136 2.9136 2.9136 2.9136
H8 2.2852 1.0923 2.5025 3.1919 2.2852 2.9136 2.9136 1.8068 3.5948 2.3330 3.5948 4.1398
H9 2.2852 1.0923 3.1919 2.5025 2.2852 2.9136 2.9136 1.8068 4.1398 3.5948 2.3330 3.5948
H10 2.2852 3.1919 1.0923 2.5025 2.2852 2.9136 2.9136 3.5948 4.1398 1.8068 3.5948 2.3330
H11 2.2852 2.5025 1.0923 3.1919 2.2852 2.9136 2.9136 2.3330 3.5948 1.8068 4.1398 3.5948
H12 2.2852 2.5025 3.1919 1.0923 2.2852 2.9136 2.9136 3.5948 2.3330 3.5948 4.1398 1.8068
H13 2.2852 3.1919 2.5025 1.0923 2.2852 2.9136 2.9136 4.1398 3.5948 2.3330 3.5948 1.8068
Maximum atom distance is 4.1398Å 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 74.645 C1 C3 C5 74.645
C1 C4 C5 74.645 C2 C1 C3 87.053
C2 C1 C4 87.053 C2 C5 C3 87.053
C2 C5 C4 87.053 C3 C1 C4 87.053
C3 C5 C4 87.053
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.555 C1 C2 H9 116.555
C1 C3 H10 116.555 C1 C3 H11 116.555
C1 C4 H12 116.555 C1 C4 H13 116.555
C2 C1 H6 127.323 C2 C5 H7 127.323
C3 C1 H6 127.323 C3 C5 H7 127.323
C4 C1 H6 127.323 C4 C5 H7 127.323
C5 C2 H8 116.555 C5 C2 H9 116.555
C5 C3 H10 116.555 C5 C3 H11 116.555
C5 C4 H12 116.555 C5 C4 H13 116.555
H8 C2 H9 111.588 H10 C3 H11 111.588
H12 C4 H13 111.588

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