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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/Def2TZVPP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9329   0.0000 0.0000 0.9329
C2 0.0000 1.2307 0.0000   1.2307 0.0000 0.0000
C3 1.0658 -0.6154 0.0000   -0.6154 1.0658 0.0000
C4 -1.0658 -0.6154 0.0000   -0.6154 -1.0658 0.0000
C5 0.0000 0.0000 -0.9329   0.0000 0.0000 -0.9329
H6 0.0000 0.0000 2.0129   0.0000 0.0000 2.0129
H7 0.0000 0.0000 -2.0129   0.0000 0.0000 -2.0129
H8 0.8928 1.8427 0.0000   1.8427 0.8928 0.0000
H9 -0.8928 1.8427 0.0000   1.8427 -0.8928 0.0000
H10 1.1494 -1.6946 0.0000   -1.6946 1.1494 0.0000
H11 2.0422 -0.1482 0.0000   -0.1482 2.0422 0.0000
H12 -2.0422 -0.1482 0.0000   -0.1482 -2.0422 0.0000
H13 -1.1494 -1.6946 0.0000   -1.6946 -1.1494 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5443 1.5443 1.5443 1.8658 1.0800 2.9458 2.2501 2.2501 2.2501 2.2501 2.2501 2.2501
C2 1.5443 2.1317 2.1317 1.5443 2.3593 2.3593 1.0824 1.0824 3.1430 2.4641 2.4641 3.1430
C3 1.5443 2.1317 2.1317 1.5443 2.3593 2.3593 2.4641 3.1430 1.0824 1.0824 3.1430 2.4641
C4 1.5443 2.1317 2.1317 1.5443 2.3593 2.3593 3.1430 2.4641 2.4641 3.1430 1.0824 1.0824
C5 1.8658 1.5443 1.5443 1.5443 2.9458 1.0800 2.2501 2.2501 2.2501 2.2501 2.2501 2.2501
H6 1.0800 2.3593 2.3593 2.3593 2.9458 4.0259 2.8713 2.8713 2.8713 2.8713 2.8713 2.8713
H7 2.9458 2.3593 2.3593 2.3593 1.0800 4.0259 2.8713 2.8713 2.8713 2.8713 2.8713 2.8713
H8 2.2501 1.0824 2.4641 3.1430 2.2501 2.8713 2.8713 1.7856 3.5465 2.2988 3.5465 4.0845
H9 2.2501 1.0824 3.1430 2.4641 2.2501 2.8713 2.8713 1.7856 4.0845 3.5465 2.2988 3.5465
H10 2.2501 3.1430 1.0824 2.4641 2.2501 2.8713 2.8713 3.5465 4.0845 1.7856 3.5465 2.2988
H11 2.2501 2.4641 1.0824 3.1430 2.2501 2.8713 2.8713 2.2988 3.5465 1.7856 4.0845 3.5465
H12 2.2501 2.4641 3.1430 1.0824 2.2501 2.8713 2.8713 3.5465 2.2988 3.5465 4.0845 1.7856
H13 2.2501 3.1430 2.4641 1.0824 2.2501 2.8713 2.8713 4.0845 3.5465 2.2988 3.5465 1.7856
Maximum atom distance is 4.0845Å 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 74.326 C1 C3 C5 74.326
C1 C4 C5 74.326 C2 C1 C3 87.285
C2 C1 C4 87.285 C2 C5 C3 87.285
C2 C5 C4 87.285 C3 C1 C4 87.285
C3 C5 C4 87.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.780 C1 C2 H9 116.780
C1 C3 H10 116.780 C1 C3 H11 116.780
C1 C4 H12 116.780 C1 C4 H13 116.780
C2 C1 H6 127.163 C2 C5 H7 127.163
C3 C1 H6 127.163 C3 C5 H7 127.163
C4 C1 H6 127.163 C4 C5 H7 127.163
C5 C2 H8 116.780 C5 C2 H9 116.780
C5 C3 H10 116.780 C5 C3 H11 116.780
C5 C4 H12 116.780 C5 C4 H13 116.780
H8 C2 H9 111.142 H10 C3 H11 111.142
H12 C4 H13 111.142

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