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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/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9358   0.0000 0.0000 0.9358
C2 0.0000 1.2321 0.0000   1.0805 0.5921 0.0000
C3 1.0671 -0.6161 0.0000   -1.0531 0.6397 0.0000
C4 -1.0671 -0.6161 0.0000   -0.0275 -1.2318 0.0000
C5 0.0000 0.0000 -0.9358   0.0000 0.0000 -0.9358
H6 0.0000 0.0000 2.0295   0.0000 0.0000 2.0295
H7 0.0000 0.0000 -2.0295   0.0000 0.0000 -2.0295
H8 0.9050 1.8486 0.0000   1.1863 1.6820 0.0000
H9 -0.9050 1.8486 0.0000   2.0561 0.0948 0.0000
H10 1.1485 -1.7080 0.0000   -2.0498 0.1864 0.0000
H11 2.0534 -0.1406 0.0000   -1.1101 1.7332 0.0000
H12 -2.0534 -0.1406 0.0000   0.8635 -1.8684 0.0000
H13 -1.1485 -1.7080 0.0000   -0.9460 -1.8280 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5472 1.5472 1.5472 1.8716 1.0938 2.9653 2.2610 2.2610 2.2610 2.2610 2.2610 2.2610
C2 1.5472 2.1341 2.1341 1.5472 2.3743 2.3743 1.0950 1.0950 3.1565 2.4700 2.4700 3.1565
C3 1.5472 2.1341 2.1341 1.5472 2.3743 2.3743 2.4700 3.1565 1.0950 1.0950 3.1565 2.4700
C4 1.5472 2.1341 2.1341 1.5472 2.3743 2.3743 3.1565 2.4700 2.4700 3.1565 1.0950 1.0950
C5 1.8716 1.5472 1.5472 1.5472 2.9653 1.0938 2.2610 2.2610 2.2610 2.2610 2.2610 2.2610
H6 1.0938 2.3743 2.3743 2.3743 2.9653 4.0591 2.8906 2.8906 2.8906 2.8906 2.8906 2.8906
H7 2.9653 2.3743 2.3743 2.3743 1.0938 4.0591 2.8906 2.8906 2.8906 2.8906 2.8906 2.8906
H8 2.2610 1.0950 2.4700 3.1565 2.2610 2.8906 2.8906 1.8099 3.5650 2.2970 3.5650 4.1069
H9 2.2610 1.0950 3.1565 2.4700 2.2610 2.8906 2.8906 1.8099 4.1069 3.5650 2.2970 3.5650
H10 2.2610 3.1565 1.0950 2.4700 2.2610 2.8906 2.8906 3.5650 4.1069 1.8099 3.5650 2.2970
H11 2.2610 2.4700 1.0950 3.1565 2.2610 2.8906 2.8906 2.2970 3.5650 1.8099 4.1069 3.5650
H12 2.2610 2.4700 3.1565 1.0950 2.2610 2.8906 2.8906 3.5650 2.2970 3.5650 4.1069 1.8099
H13 2.2610 3.1565 2.4700 1.0950 2.2610 2.8906 2.8906 4.1069 3.5650 2.2970 3.5650 1.8099
Maximum atom distance is 4.1069Å 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 74.432 C1 C3 C5 74.432
C1 C4 C5 74.432 C2 C1 C3 87.208
C2 C1 C4 87.208 C2 C5 C3 87.208
C2 C5 C4 87.208 C3 C1 C4 87.208
C3 C5 C4 87.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.638 C1 C2 H9 116.638
C1 C3 H10 116.638 C1 C3 H11 116.638
C1 C4 H12 116.638 C1 C4 H13 116.638
C2 C1 H6 127.216 C2 C5 H7 127.216
C3 C1 H6 127.216 C3 C5 H7 127.216
C4 C1 H6 127.216 C4 C5 H7 127.216
C5 C2 H8 116.638 C5 C2 H9 116.638
C5 C3 H10 116.638 C5 C3 H11 116.638
C5 C4 H12 116.638 C5 C4 H13 116.638
H8 C2 H9 111.472 H10 C3 H11 111.472
H12 C4 H13 111.472

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