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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

PBE1PBE/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 0.9350   0.0000 0.0000 0.9350
C2 0.0000 1.2324 0.0000   -0.6821 1.0264 0.0000
C3 1.0673 -0.6162 0.0000   1.2299 0.0775 0.0000
C4 -1.0673 -0.6162 0.0000   -0.5478 -1.1039 0.0000
C5 0.0000 0.0000 -0.9350   0.0000 0.0000 -0.9350
H6 0.0000 0.0000 2.0290   0.0000 0.0000 2.0290
H7 0.0000 0.0000 -2.0290   0.0000 0.0000 -2.0290
H8 0.9059 1.8495 0.0000   -0.2692 2.0417 0.0000
H9 -0.9059 1.8495 0.0000   -1.7781 1.0389 0.0000
H10 1.1487 -1.7092 0.0000   1.9028 -0.7877 0.0000
H11 2.0546 -0.1402 0.0000   1.7888 1.0204 0.0000
H12 -2.0546 -0.1402 0.0000   -1.6336 -1.2540 0.0000
H13 -1.1487 -1.7092 0.0000   -0.0107 -2.0594 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5469 1.5469 1.5469 1.8700 1.0940 2.9640 2.2617 2.2617 2.2617 2.2617 2.2617 2.2617
C2 1.5469 2.1346 2.1346 1.5469 2.3739 2.3739 1.0961 1.0961 3.1580 2.4709 2.4709 3.1580
C3 1.5469 2.1346 2.1346 1.5469 2.3739 2.3739 2.4709 3.1580 1.0961 1.0961 3.1580 2.4709
C4 1.5469 2.1346 2.1346 1.5469 2.3739 2.3739 3.1580 2.4709 2.4709 3.1580 1.0961 1.0961
C5 1.8700 1.5469 1.5469 1.5469 2.9640 1.0940 2.2617 2.2617 2.2617 2.2617 2.2617 2.2617
H6 1.0940 2.3739 2.3739 2.3739 2.9640 4.0580 2.8910 2.8910 2.8910 2.8910 2.8910 2.8910
H7 2.9640 2.3739 2.3739 2.3739 1.0940 4.0580 2.8910 2.8910 2.8910 2.8910 2.8910 2.8910
H8 2.2617 1.0961 2.4709 3.1580 2.2617 2.8910 2.8910 1.8118 3.5670 2.2975 3.5670 4.1092
H9 2.2617 1.0961 3.1580 2.4709 2.2617 2.8910 2.8910 1.8118 4.1092 3.5670 2.2975 3.5670
H10 2.2617 3.1580 1.0961 2.4709 2.2617 2.8910 2.8910 3.5670 4.1092 1.8118 3.5670 2.2975
H11 2.2617 2.4709 1.0961 3.1580 2.2617 2.8910 2.8910 2.2975 3.5670 1.8118 4.1092 3.5670
H12 2.2617 2.4709 3.1580 1.0961 2.2617 2.8910 2.8910 3.5670 2.2975 3.5670 4.1092 1.8118
H13 2.2617 3.1580 2.4709 1.0961 2.2617 2.8910 2.8910 4.1092 3.5670 2.2975 3.5670 1.8118
Maximum atom distance is 4.1092Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.375 C1 C3 C5 74.375
C1 C4 C5 74.375 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 116.648 C1 C2 H9 116.648
C1 C3 H10 116.648 C1 C3 H11 116.648
C1 C4 H12 116.648 C1 C4 H13 116.648
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 116.648 C5 C2 H9 116.648
C5 C3 H10 116.648 C5 C3 H11 116.648
C5 C4 H12 116.648 C5 C4 H13 116.648
H8 C2 H9 111.476 H10 C3 H11 111.476
H12 C4 H13 111.476

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