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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

HF/CEP-121G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9411   0.0000 0.0000 0.9411
C2 0.0000 1.2370 0.0000   0.0000 1.2370 0.0000
C3 1.0712 -0.6185 0.0000   1.0712 -0.6185 0.0000
C4 -1.0712 -0.6185 0.0000   -1.0712 -0.6185 0.0000
C5 0.0000 0.0000 -0.9411   0.0000 0.0000 -0.9411
H6 0.0000 0.0000 2.0259   0.0000 0.0000 2.0259
H7 0.0000 0.0000 -2.0259   0.0000 0.0000 -2.0259
H8 0.8951 1.8538 0.0000   0.8951 1.8538 0.0000
H9 -0.8951 1.8538 0.0000   -0.8951 1.8538 0.0000
H10 1.1579 -1.7021 0.0000   1.1579 -1.7021 0.0000
H11 2.0530 -0.1517 0.0000   2.0530 -0.1517 0.0000
H12 -2.0530 -0.1517 0.0000   -2.0530 -0.1517 0.0000
H13 -1.1579 -1.7021 0.0000   -1.1579 -1.7021 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5543 1.5543 1.5543 1.8821 1.0848 2.9670 2.2635 2.2635 2.2635 2.2635 2.2635 2.2635
C2 1.5543 2.1425 2.1425 1.5543 2.3737 2.3737 1.0871 1.0871 3.1589 2.4785 2.4785 3.1589
C3 1.5543 2.1425 2.1425 1.5543 2.3737 2.3737 2.4785 3.1589 1.0871 1.0871 3.1589 2.4785
C4 1.5543 2.1425 2.1425 1.5543 2.3737 2.3737 3.1589 2.4785 2.4785 3.1589 1.0871 1.0871
C5 1.8821 1.5543 1.5543 1.5543 2.9670 1.0848 2.2635 2.2635 2.2635 2.2635 2.2635 2.2635
H6 1.0848 2.3737 2.3737 2.3737 2.9670 4.0518 2.8883 2.8883 2.8883 2.8883 2.8883 2.8883
H7 2.9670 2.3737 2.3737 2.3737 1.0848 4.0518 2.8883 2.8883 2.8883 2.8883 2.8883 2.8883
H8 2.2635 1.0871 2.4785 3.1589 2.2635 2.8883 2.8883 1.7903 3.5656 2.3157 3.5656 4.1060
H9 2.2635 1.0871 3.1589 2.4785 2.2635 2.8883 2.8883 1.7903 4.1060 3.5656 2.3157 3.5656
H10 2.2635 3.1589 1.0871 2.4785 2.2635 2.8883 2.8883 3.5656 4.1060 1.7903 3.5656 2.3157
H11 2.2635 2.4785 1.0871 3.1589 2.2635 2.8883 2.8883 2.3157 3.5656 1.7903 4.1060 3.5656
H12 2.2635 2.4785 3.1589 1.0871 2.2635 2.8883 2.8883 3.5656 2.3157 3.5656 4.1060 1.7903
H13 2.2635 3.1589 2.4785 1.0871 2.2635 2.8883 2.8883 4.1060 3.5656 2.3157 3.5656 1.7903
Maximum atom distance is 4.1060Å 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 74.527 C1 C3 C5 74.527
C1 C4 C5 74.527 C2 C1 C3 87.139
C2 C1 C4 87.139 C2 C5 C3 87.139
C2 C5 C4 87.139 C3 C1 C4 87.139
C3 C5 C4 87.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.845 C1 C2 H9 116.845
C1 C3 H10 116.845 C1 C3 H11 116.845
C1 C4 H12 116.845 C1 C4 H13 116.845
C2 C1 H6 127.263 C2 C5 H7 127.263
C3 C1 H6 127.263 C3 C5 H7 127.263
C4 C1 H6 127.263 C4 C5 H7 127.263
C5 C2 H8 116.845 C5 C2 H9 116.845
C5 C3 H10 116.845 C5 C3 H11 116.845
C5 C4 H12 116.845 C5 C4 H13 116.845
H8 C2 H9 110.861 H10 C3 H11 110.861
H12 C4 H13 110.861

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