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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

HF/6-311G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2919 0.0000   0.0000 1.2919 0.0000
C2 0.0000 0.0000 0.7735   0.0000 0.0000 0.7735
C3 1.1188 -0.6460 0.0000   1.1188 -0.6460 0.0000
C4 -1.1188 -0.6460 0.0000   -1.1188 -0.6460 0.0000
C5 0.0000 0.0000 -0.7735   0.0000 0.0000 -0.7735
H6 0.9070 1.8707 0.0000   0.9070 1.8707 0.0000
H7 -0.9070 1.8707 0.0000   -0.9070 1.8707 0.0000
H8 1.1666 -1.7208 0.0000   1.1666 -1.7208 0.0000
H9 2.0736 -0.1499 0.0000   2.0736 -0.1499 0.0000
H10 -2.0736 -0.1499 0.0000   -2.0736 -0.1499 0.0000
H11 -1.1666 -1.7208 0.0000   -1.1666 -1.7208 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5058 2.2377 2.2377 1.5058 1.0759 1.0759 3.2307 2.5255 2.5255 3.2307
C2 1.5058 1.5058 1.5058 1.5471 2.2182 2.2182 2.2182 2.2182 2.2182 2.2182
C3 2.2377 1.5058 2.2377 1.5058 2.5255 3.2307 1.0759 1.0759 3.2307 2.5255
C4 2.2377 1.5058 2.2377 1.5058 3.2307 2.5255 2.5255 3.2307 1.0759 1.0759
C5 1.5058 1.5471 1.5058 1.5058 2.2182 2.2182 2.2182 2.2182 2.2182 2.2182
H6 1.0759 2.2182 2.5255 3.2307 2.2182 1.8140 3.6009 2.3331 3.6009 4.1471
H7 1.0759 2.2182 3.2307 2.5255 2.2182 1.8140 4.1471 3.6009 2.3331 3.6009
H8 3.2307 2.2182 1.0759 2.5255 2.2182 3.6009 4.1471 1.8140 3.6009 2.3331
H9 2.5255 2.2182 1.0759 3.2307 2.2182 2.3331 3.6009 1.8140 4.1471 3.6009
H10 2.5255 2.2182 3.2307 1.0759 2.2182 3.6009 2.3331 3.6009 4.1471 1.8140
H11 3.2307 2.2182 2.5255 1.0759 2.2182 4.1471 3.6009 2.3331 3.6009 1.8140
Maximum atom distance is 4.1471Å 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 95.979 C1 C2 C4 95.979
C1 C2 C5 59.089 C1 C5 C2 59.089
C1 C5 C3 95.979 C1 C5 C4 95.979
C2 C1 C5 61.822 C2 C3 C5 61.822
C2 C4 C5 61.822 C3 C2 C4 95.979
C3 C2 C5 59.089 C3 C5 C4 95.979
C4 C2 C5 59.089
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.485 C2 C1 H7 117.485
C2 C3 H8 117.484 C2 C3 H9 117.485
C2 C4 H10 117.485 C2 C4 H11 117.484
C5 C1 H6 117.485 C5 C1 H7 117.485
C5 C3 H8 117.484 C5 C3 H9 117.485
C5 C4 H10 117.485 C5 C4 H11 117.484
H6 C1 H7 114.917 H8 C3 H9 114.917
H10 C4 H11 114.917

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