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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

PBE1PBE/6-311G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2921 0.0000   1.2921 0.0000 0.0000
C2 0.0000 0.0000 0.7833   0.0000 0.0000 0.7833
C3 1.1190 -0.6461 0.0000   -0.6461 1.1190 0.0000
C4 -1.1190 -0.6461 0.0000   -0.6461 -1.1190 0.0000
C5 0.0000 0.0000 -0.7833   0.0000 0.0000 -0.7833
H6 0.9159 1.8757 0.0000   1.8757 0.9159 0.0000
H7 -0.9159 1.8757 0.0000   1.8757 -0.9159 0.0000
H8 1.1665 -1.7310 0.0000   -1.7310 1.1665 0.0000
H9 2.0823 -0.1447 0.0000   -0.1447 2.0823 0.0000
H10 -2.0823 -0.1447 0.0000   -0.1447 -2.0823 0.0000
H11 -1.1665 -1.7310 0.0000   -1.7310 -1.1665 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5110 2.2380 2.2380 1.5110 1.0860 1.0860 3.2403 2.5299 2.5299 3.2403
C2 1.5110 1.5110 1.5110 1.5666 2.2295 2.2295 2.2295 2.2295 2.2295 2.2295
C3 2.2380 1.5110 2.2380 1.5110 2.5299 3.2403 1.0860 1.0860 3.2403 2.5299
C4 2.2380 1.5110 2.2380 1.5110 3.2403 2.5299 2.5299 3.2403 1.0860 1.0860
C5 1.5110 1.5666 1.5110 1.5110 2.2295 2.2295 2.2295 2.2295 2.2295 2.2295
H6 1.0860 2.2295 2.5299 3.2403 2.2295 1.8317 3.6154 2.3329 3.6154 4.1647
H7 1.0860 2.2295 3.2403 2.5299 2.2295 1.8317 4.1647 3.6154 2.3329 3.6154
H8 3.2403 2.2295 1.0860 2.5299 2.2295 3.6154 4.1647 1.8317 3.6154 2.3329
H9 2.5299 2.2295 1.0860 3.2403 2.2295 2.3329 3.6154 1.8317 4.1647 3.6154
H10 2.5299 2.2295 3.2403 1.0860 2.2295 3.6154 2.3329 3.6154 4.1647 1.8317
H11 3.2403 2.2295 2.5299 1.0860 2.2295 4.1647 3.6154 2.3329 3.6154 1.8317
Maximum atom distance is 4.1647Å between atoms H9 and H10.
picture of Propellane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 95.561 C1 C2 C4 95.561
C1 C2 C5 58.775 C1 C5 C2 58.775
C1 C5 C3 95.561 C1 C5 C4 95.561
C2 C1 C5 62.449 C2 C3 C5 62.449
C2 C4 C5 62.449 C3 C2 C4 95.561
C3 C2 C5 58.775 C3 C5 C4 95.561
C4 C2 C5 58.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.357 C2 C1 H7 117.357
C2 C3 H8 117.357 C2 C3 H9 117.357
C2 C4 H10 117.357 C2 C4 H11 117.357
C5 C1 H6 117.357 C5 C1 H7 117.357
C5 C3 H8 117.357 C5 C3 H9 117.357
C5 C4 H10 117.357 C5 C4 H11 117.357
H6 C1 H7 114.989 H8 C3 H9 114.989
H10 C4 H11 114.989

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