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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

B3PW91/6-311G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9377   0.0000 0.0000 0.9377
C2 0.0000 1.2356 0.0000   -0.1379 1.2278 0.0000
C3 1.0700 -0.6178 0.0000   1.1323 -0.4944 0.0000
C4 -1.0700 -0.6178 0.0000   -0.9944 -0.7334 0.0000
C5 0.0000 0.0000 -0.9377   0.0000 0.0000 -0.9377
H6 0.0000 0.0000 2.0306   0.0000 0.0000 2.0306
H7 0.0000 0.0000 -2.0306   0.0000 0.0000 -2.0306
H8 0.9040 1.8525 0.0000   0.6916 1.9419 0.0000
H9 -0.9040 1.8525 0.0000   -1.1052 1.7400 0.0000
H10 1.1523 -1.7092 0.0000   1.3359 -1.5698 0.0000
H11 2.0563 -0.1433 0.0000   2.0595 0.0872 0.0000
H12 -2.0563 -0.1433 0.0000   -2.0275 -0.3720 0.0000
H13 -1.1523 -1.7092 0.0000   -0.9543 -1.8271 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5511 1.5511 1.5511 1.8753 1.0930 2.9683 2.2646 2.2646 2.2646 2.2646 2.2646 2.2646
C2 1.5511 2.1400 2.1400 1.5511 2.3770 2.3770 1.0945 1.0945 3.1622 2.4759 2.4759 3.1622
C3 1.5511 2.1400 2.1400 1.5511 2.3770 2.3770 2.4759 3.1622 1.0945 1.0945 3.1622 2.4759
C4 1.5511 2.1400 2.1400 1.5511 2.3770 2.3770 3.1622 2.4759 2.4759 3.1622 1.0945 1.0945
C5 1.8753 1.5511 1.5511 1.5511 2.9683 1.0930 2.2646 2.2646 2.2646 2.2646 2.2646 2.2646
H6 1.0930 2.3770 2.3770 2.3770 2.9683 4.0613 2.8935 2.8935 2.8935 2.8935 2.8935 2.8935
H7 2.9683 2.3770 2.3770 2.3770 1.0930 4.0613 2.8935 2.8935 2.8935 2.8935 2.8935 2.8935
H8 2.2646 1.0945 2.4759 3.1622 2.2646 2.8935 2.8935 1.8081 3.5703 2.3046 3.5703 4.1127
H9 2.2646 1.0945 3.1622 2.4759 2.2646 2.8935 2.8935 1.8081 4.1127 3.5703 2.3046 3.5703
H10 2.2646 3.1622 1.0945 2.4759 2.2646 2.8935 2.8935 3.5703 4.1127 1.8081 3.5703 2.3046
H11 2.2646 2.4759 1.0945 3.1622 2.2646 2.8935 2.8935 2.3046 3.5703 1.8081 4.1127 3.5703
H12 2.2646 2.4759 3.1622 1.0945 2.2646 2.8935 2.8935 3.5703 2.3046 3.5703 4.1127 1.8081
H13 2.2646 3.1622 2.4759 1.0945 2.2646 2.8935 2.8935 4.1127 3.5703 2.3046 3.5703 1.8081
Maximum atom distance is 4.1127Å 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 74.390 C1 C3 C5 74.390
C1 C4 C5 74.390 C2 C1 C3 87.238
C2 C1 C4 87.238 C2 C5 C3 87.238
C2 C5 C4 87.238 C3 C1 C4 87.238
C3 C5 C4 87.238
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.681 C1 C2 H9 116.681
C1 C3 H10 116.681 C1 C3 H11 116.681
C1 C4 H12 116.681 C1 C4 H13 116.681
C2 C1 H6 127.195 C2 C5 H7 127.195
C3 C1 H6 127.195 C3 C5 H7 127.195
C4 C1 H6 127.195 C4 C5 H7 127.195
C5 C2 H8 116.681 C5 C2 H9 116.681
C5 C3 H10 116.681 C5 C3 H11 116.681
C5 C4 H12 116.681 C5 C4 H13 116.681
H8 C2 H9 111.377 H10 C3 H11 111.378
H12 C4 H13 111.378

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