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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

CCSD(T)=FULL/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 0.9372   0.0000 0.0000 0.9372
C2 0.0000 1.2355 0.0000   1.2355 0.0000 0.0000
C3 1.0699 -0.6177 0.0000   -0.6177 1.0699 0.0000
C4 -1.0699 -0.6177 0.0000   -0.6177 -1.0699 0.0000
C5 0.0000 0.0000 -0.9372   0.0000 0.0000 -0.9372
H6 0.0000 0.0000 2.0219   0.0000 0.0000 2.0219
H7 0.0000 0.0000 -2.0219   0.0000 0.0000 -2.0219
H8 0.9020 1.8430 0.0000   1.8430 0.9020 0.0000
H9 -0.9020 1.8430 0.0000   1.8430 -0.9020 0.0000
H10 1.1451 -1.7026 0.0000   -1.7026 1.1451 0.0000
H11 2.0471 -0.1404 0.0000   -0.1404 2.0471 0.0000
H12 -2.0471 -0.1404 0.0000   -0.1404 -2.0471 0.0000
H13 -1.1451 -1.7026 0.0000   -1.7026 -1.1451 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5507 1.5507 1.5507 1.8745 1.0846 2.9591 2.2558 2.2558 2.2558 2.2558 2.2558 2.2558
C2 1.5507 2.1399 2.1399 1.5507 2.3695 2.3695 1.0875 1.0875 3.1533 2.4665 2.4665 3.1533
C3 1.5507 2.1399 2.1399 1.5507 2.3695 2.3695 2.4665 3.1533 1.0875 1.0875 3.1533 2.4665
C4 1.5507 2.1399 2.1399 1.5507 2.3695 2.3695 3.1533 2.4665 2.4665 3.1533 1.0875 1.0875
C5 1.8745 1.5507 1.5507 1.5507 2.9591 1.0846 2.2558 2.2558 2.2558 2.2558 2.2558 2.2558
H6 1.0846 2.3695 2.3695 2.3695 2.9591 4.0438 2.8807 2.8807 2.8807 2.8807 2.8807 2.8807
H7 2.9591 2.3695 2.3695 2.3695 1.0846 4.0438 2.8807 2.8807 2.8807 2.8807 2.8807 2.8807
H8 2.2558 1.0875 2.4665 3.1533 2.2558 2.8807 2.8807 1.8039 3.5539 2.2902 3.5539 4.0941
H9 2.2558 1.0875 3.1533 2.4665 2.2558 2.8807 2.8807 1.8039 4.0941 3.5539 2.2902 3.5539
H10 2.2558 3.1533 1.0875 2.4665 2.2558 2.8807 2.8807 3.5539 4.0941 1.8039 3.5539 2.2902
H11 2.2558 2.4665 1.0875 3.1533 2.2558 2.8807 2.8807 2.2902 3.5539 1.8039 4.0941 3.5539
H12 2.2558 2.4665 3.1533 1.0875 2.2558 2.8807 2.8807 3.5539 2.2902 3.5539 4.0941 1.8039
H13 2.2558 3.1533 2.4665 1.0875 2.2558 2.8807 2.8807 4.0941 3.5539 2.2902 3.5539 1.8039
Maximum atom distance is 4.0941Å 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 74.369 C1 C3 C5 74.369
C1 C4 C5 74.369 C2 C1 C3 87.253
C2 C1 C4 87.253 C2 C5 C3 87.253
C2 C5 C4 87.253 C3 C1 C4 87.253
C3 C5 C4 87.253
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.429 C1 C2 H9 116.429
C1 C3 H10 116.429 C1 C3 H11 116.429
C1 C4 H12 116.429 C1 C4 H13 116.429
C2 C1 H6 127.185 C2 C5 H7 127.185
C3 C1 H6 127.185 C3 C5 H7 127.185
C4 C1 H6 127.185 C4 C5 H7 127.185
C5 C2 H8 116.429 C5 C2 H9 116.429
C5 C3 H10 116.429 C5 C3 H11 116.429
C5 C4 H12 116.429 C5 C4 H13 116.429
H8 C2 H9 112.073 H10 C3 H11 112.073
H12 C4 H13 112.073

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