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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

MP2=FULL/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9360   0.0000 0.0000 0.9360
C2 0.0000 1.2329 0.0000   0.0000 1.2329 0.0000
C3 1.0677 -0.6164 0.0000   1.0677 -0.6164 0.0000
C4 -1.0677 -0.6164 0.0000   -1.0677 -0.6164 0.0000
C5 0.0000 0.0000 -0.9360   0.0000 0.0000 -0.9360
H6 0.0000 0.0000 2.0242   0.0000 0.0000 2.0242
H7 0.0000 0.0000 -2.0242   0.0000 0.0000 -2.0242
H8 0.9026 1.8443 0.0000   0.9026 1.8443 0.0000
H9 -0.9026 1.8443 0.0000   -0.9026 1.8443 0.0000
H10 1.1459 -1.7038 0.0000   1.1459 -1.7038 0.0000
H11 2.0485 -0.1405 0.0000   2.0485 -0.1405 0.0000
H12 -2.0485 -0.1405 0.0000   -2.0485 -0.1405 0.0000
H13 -1.1459 -1.7038 0.0000   -1.1459 -1.7038 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5479 1.5479 1.5479 1.8720 1.0882 2.9602 2.2566 2.2566 2.2566 2.2566 2.2566 2.2566
C2 1.5479 2.1354 2.1354 1.5479 2.3701 2.3701 1.0902 1.0902 3.1524 2.4663 2.4663 3.1524
C3 1.5479 2.1354 2.1354 1.5479 2.3701 2.3701 2.4663 3.1524 1.0902 1.0902 3.1524 2.4663
C4 1.5479 2.1354 2.1354 1.5479 2.3701 2.3701 3.1524 2.4663 2.4663 3.1524 1.0902 1.0902
C5 1.8720 1.5479 1.5479 1.5479 2.9602 1.0882 2.2566 2.2566 2.2566 2.2566 2.2566 2.2566
H6 1.0882 2.3701 2.3701 2.3701 2.9602 4.0483 2.8833 2.8833 2.8833 2.8833 2.8833 2.8833
H7 2.9602 2.3701 2.3701 2.3701 1.0882 4.0483 2.8833 2.8833 2.8833 2.8833 2.8833 2.8833
H8 2.2566 1.0902 2.4663 3.1524 2.2566 2.8833 2.8833 1.8052 3.5565 2.2919 3.5565 4.0971
H9 2.2566 1.0902 3.1524 2.4663 2.2566 2.8833 2.8833 1.8052 4.0971 3.5565 2.2919 3.5565
H10 2.2566 3.1524 1.0902 2.4663 2.2566 2.8833 2.8833 3.5565 4.0971 1.8052 3.5565 2.2919
H11 2.2566 2.4663 1.0902 3.1524 2.2566 2.8833 2.8833 2.2919 3.5565 1.8052 4.0971 3.5565
H12 2.2566 2.4663 3.1524 1.0902 2.2566 2.8833 2.8833 3.5565 2.2919 3.5565 4.0971 1.8052
H13 2.2566 3.1524 2.4663 1.0902 2.2566 2.8833 2.8833 4.0971 3.5565 2.2919 3.5565 1.8052
Maximum atom distance is 4.0971Å 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 74.413 C1 C3 C5 74.413
C1 C4 C5 74.413 C2 C1 C3 87.222
C2 C1 C4 87.222 C2 C5 C3 87.222
C2 C5 C4 87.222 C3 C1 C4 87.222
C3 C5 C4 87.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.533 C1 C2 H9 116.533
C1 C3 H10 116.533 C1 C3 H11 116.533
C1 C4 H12 116.533 C1 C4 H13 116.533
C2 C1 H6 127.206 C2 C5 H7 127.206
C3 C1 H6 127.206 C3 C5 H7 127.206
C4 C1 H6 127.206 C4 C5 H7 127.206
C5 C2 H8 116.533 C5 C2 H9 116.533
C5 C3 H10 116.533 C5 C3 H11 116.533
C5 C4 H12 116.533 C5 C4 H13 116.533
H8 C2 H9 111.767 H10 C3 H11 111.767
H12 C4 H13 111.767

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