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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

B2PLYP/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 0.9390   0.0000 0.0000 0.9390
C2 0.0000 1.2372 0.0000   1.2372 0.0000 0.0000
C3 1.0715 -0.6186 0.0000   -0.6186 1.0715 0.0000
C4 -1.0715 -0.6186 0.0000   -0.6186 -1.0715 0.0000
C5 0.0000 0.0000 -0.9390   0.0000 0.0000 -0.9390
H6 0.0000 0.0000 2.0316   0.0000 0.0000 2.0316
H7 0.0000 0.0000 -2.0316   0.0000 0.0000 -2.0316
H8 0.9038 1.8540 0.0000   1.8540 0.9038 0.0000
H9 -0.9038 1.8540 0.0000   1.8540 -0.9038 0.0000
H10 1.1537 -1.7097 0.0000   -1.7097 1.1537 0.0000
H11 2.0575 -0.1443 0.0000   -0.1443 2.0575 0.0000
H12 -2.0575 -0.1443 0.0000   -0.1443 -2.0575 0.0000
H13 -1.1537 -1.7097 0.0000   -1.7097 -1.1537 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5532 1.5532 1.5532 1.8781 1.0925 2.9706 2.2662 2.2662 2.2662 2.2662 2.2662 2.2662
C2 1.5532 2.1429 2.1429 1.5532 2.3786 2.3786 1.0942 1.0942 3.1647 2.4782 2.4782 3.1647
C3 1.5532 2.1429 2.1429 1.5532 2.3786 2.3786 2.4782 3.1647 1.0942 1.0942 3.1647 2.4782
C4 1.5532 2.1429 2.1429 1.5532 2.3786 2.3786 3.1647 2.4782 2.4782 3.1647 1.0942 1.0942
C5 1.8781 1.5532 1.5532 1.5532 2.9706 1.0925 2.2662 2.2662 2.2662 2.2662 2.2662 2.2662
H6 1.0925 2.3786 2.3786 2.3786 2.9706 4.0631 2.8951 2.8951 2.8951 2.8951 2.8951 2.8951
H7 2.9706 2.3786 2.3786 2.3786 1.0925 4.0631 2.8951 2.8951 2.8951 2.8951 2.8951 2.8951
H8 2.2662 1.0942 2.4782 3.1647 2.2662 2.8951 2.8951 1.8076 3.5724 2.3073 3.5724 4.1150
H9 2.2662 1.0942 3.1647 2.4782 2.2662 2.8951 2.8951 1.8076 4.1150 3.5724 2.3073 3.5724
H10 2.2662 3.1647 1.0942 2.4782 2.2662 2.8951 2.8951 3.5724 4.1150 1.8076 3.5724 2.3073
H11 2.2662 2.4782 1.0942 3.1647 2.2662 2.8951 2.8951 2.3073 3.5724 1.8076 4.1150 3.5724
H12 2.2662 2.4782 3.1647 1.0942 2.2662 2.8951 2.8951 3.5724 2.3073 3.5724 4.1150 1.8076
H13 2.2662 3.1647 2.4782 1.0942 2.2662 2.8951 2.8951 4.1150 3.5724 2.3073 3.5724 1.8076
Maximum atom distance is 4.1150Å 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 74.397 C1 C3 C5 74.397
C1 C4 C5 74.397 C2 C1 C3 87.233
C2 C1 C4 87.233 C2 C5 C3 87.233
C2 C5 C4 87.233 C3 C1 C4 87.233
C3 C5 C4 87.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.678 C1 C2 H9 116.678
C1 C3 H10 116.678 C1 C3 H11 116.678
C1 C4 H12 116.678 C1 C4 H13 116.678
C2 C1 H6 127.198 C2 C5 H7 127.198
C3 C1 H6 127.198 C3 C5 H7 127.198
C4 C1 H6 127.198 C4 C5 H7 127.198
C5 C2 H8 116.678 C5 C2 H9 116.678
C5 C3 H10 116.678 C5 C3 H11 116.678
C5 C4 H12 116.678 C5 C4 H13 116.678
H8 C2 H9 111.382 H10 C3 H11 111.382
H12 C4 H13 111.382

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