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Geometry for C5H6 (Propellane) 1A1 D3H

1910171554
InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2 INChIKey=ZTXSPLGEGCABFL-UHFFFAOYSA-N

MP2/6-311G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2935 0.0000   -0.7800 1.0319 0.0000
C2 0.0000 0.0000 0.8035   0.0000 0.0000 0.8035
C3 1.1202 -0.6468 0.0000   1.2836 0.1595 0.0000
C4 -1.1202 -0.6468 0.0000   -0.5037 -1.1914 0.0000
C5 0.0000 0.0000 -0.8035   0.0000 0.0000 -0.8035
H6 0.9204 1.8725 0.0000   -0.3949 2.0488 0.0000
H7 -0.9204 1.8725 0.0000   -1.8634 0.9388 0.0000
H8 1.1614 -1.7334 0.0000   1.9717 -0.6824 0.0000
H9 2.0818 -0.1391 0.0000   1.7447 1.1443 0.0000
H10 -2.0818 -0.1391 0.0000   -1.5769 -1.3664 0.0000
H11 -1.1614 -1.7334 0.0000   0.1187 -2.0831 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5228 2.2405 2.2405 1.5228 1.0874 1.0874 3.2421 2.5272 2.5272 3.2421
C2 1.5228 1.5228 1.5228 1.6070 2.2358 2.2358 2.2358 2.2358 2.2358 2.2358
C3 2.2405 1.5228 2.2405 1.5228 2.5272 3.2421 1.0874 1.0874 3.2421 2.5272
C4 2.2405 1.5228 2.2405 1.5228 3.2421 2.5272 2.5272 3.2421 1.0874 1.0874
C5 1.5228 1.6070 1.5228 1.5228 2.2358 2.2358 2.2358 2.2358 2.2358 2.2358
H6 1.0874 2.2358 2.5272 3.2421 2.2358 1.8408 3.6139 2.3229 3.6139 4.1637
H7 1.0874 2.2358 3.2421 2.5272 2.2358 1.8408 4.1637 3.6139 2.3229 3.6139
H8 3.2421 2.2358 1.0874 2.5272 2.2358 3.6139 4.1637 1.8408 3.6139 2.3229
H9 2.5272 2.2358 1.0874 3.2421 2.2358 2.3229 3.6139 1.8408 4.1637 3.6139
H10 2.5272 2.2358 3.2421 1.0874 2.2358 3.6139 2.3229 3.6139 4.1637 1.8408
H11 3.2421 2.2358 2.5272 1.0874 2.2358 4.1637 3.6139 2.3229 3.6139 1.8408
Maximum atom distance is 4.1637Å between atoms H6 and H11.
picture of Propellane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 94.725 C1 C2 C4 94.725
C1 C2 C5 58.153 C1 C5 C2 58.153
C1 C5 C3 94.725 C1 C5 C4 94.725
C2 C1 C5 63.694 C2 C3 C5 63.694
C2 C4 C5 63.694 C3 C2 C4 94.725
C3 C2 C5 58.153 C3 C5 C4 94.725
C4 C2 C5 58.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 116.891 C2 C1 H7 116.891
C2 C3 H8 116.891 C2 C3 H9 116.891
C2 C4 H10 116.891 C2 C4 H11 116.891
C5 C1 H6 116.891 C5 C1 H7 116.891
C5 C3 H8 116.891 C5 C3 H9 116.891
C5 C4 H10 116.891 C5 C4 H11 116.891
H6 C1 H7 115.657 H8 C3 H9 115.657
H10 C4 H11 115.657

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