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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

B1B95/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2877 0.0000   1.1716 0.5343 0.0000
C2 0.0000 0.0000 0.7814   0.0000 0.0000 0.7814
C3 1.1152 -0.6438 0.0000   -1.0485 0.7475 0.0000
C4 -1.1152 -0.6438 0.0000   -0.1231 -1.2818 0.0000
C5 0.0000 0.0000 -0.7814   0.0000 0.0000 -0.7814
H6 0.9153 1.8715 0.0000   1.3230 1.6093 0.0000
H7 -0.9153 1.8715 0.0000   2.0825 -0.0562 0.0000
H8 1.1631 -1.7284 0.0000   -2.0552 0.3411 0.0000
H9 2.0784 -0.1431 0.0000   -0.9926 1.8316 0.0000
H10 -2.0784 -0.1431 0.0000   0.7322 -1.9504 0.0000
H11 -1.1631 -1.7284 0.0000   -1.0900 -1.7754 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5063 2.2303 2.2303 1.5063 1.0856 1.0856 3.2326 2.5232 2.5232 3.2326
C2 1.5063 1.5063 1.5063 1.5629 2.2250 2.2250 2.2250 2.2250 2.2250 2.2250
C3 2.2303 1.5063 2.2303 1.5063 2.5232 3.2326 1.0856 1.0856 3.2326 2.5232
C4 2.2303 1.5063 2.2303 1.5063 3.2326 2.5232 2.5232 3.2326 1.0856 1.0856
C5 1.5063 1.5629 1.5063 1.5063 2.2250 2.2250 2.2250 2.2250 2.2250 2.2250
H6 1.0856 2.2250 2.5232 3.2326 2.2250 1.8306 3.6084 2.3262 3.6084 4.1568
H7 1.0856 2.2250 3.2326 2.5232 2.2250 1.8306 4.1568 3.6084 2.3262 3.6084
H8 3.2326 2.2250 1.0856 2.5232 2.2250 3.6084 4.1568 1.8306 3.6084 2.3262
H9 2.5232 2.2250 1.0856 3.2326 2.2250 2.3262 3.6084 1.8306 4.1568 3.6084
H10 2.5232 2.2250 3.2326 1.0856 2.2250 3.6084 2.3262 3.6084 4.1568 1.8306
H11 3.2326 2.2250 2.5232 1.0856 2.2250 4.1568 3.6084 2.3262 3.6084 1.8306
Maximum atom distance is 4.1568Å 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 95.524 C1 C2 C4 95.524
C1 C2 C5 58.748 C1 C5 C2 58.748
C1 C5 C3 95.524 C1 C5 C4 95.524
C2 C1 C5 62.504 C2 C3 C5 62.504
C2 C4 C5 62.504 C3 C2 C4 95.524
C3 C2 C5 58.748 C3 C5 C4 95.524
C4 C2 C5 58.748
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.369 C2 C1 H7 117.369
C2 C3 H8 117.369 C2 C3 H9 117.369
C2 C4 H10 117.369 C2 C4 H11 117.369
C5 C1 H6 117.369 C5 C1 H7 117.369
C5 C3 H8 117.369 C5 C3 H9 117.369
C5 C4 H10 117.369 C5 C4 H11 117.369
H6 C1 H7 114.939 H8 C3 H9 114.939
H10 C4 H11 114.939

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