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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

B2PLYP=FULLultrafine/cc-pVTZ


Point group is D3h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 1.2929 0.0000
C2 0.0000 0.0000 0.7883
C3 1.1197 -0.6464 0.0000
C4 -1.1197 -0.6464 0.0000
C5 0.0000 0.0000 -0.7883
H6 0.9129 1.8697 0.0000
H7 -0.9129 1.8697 0.0000
H8 1.1628 -1.7254 0.0000
H9 2.0756 -0.1443 0.0000
H10 -2.0756 -0.1443 0.0000
H11 -1.1628 -1.7254 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5142 2.2393 2.2393 1.5142 1.0798 1.0798 3.2345 2.5246 2.5246 3.2345
C2 1.5142 1.5142 1.5142 1.5766 2.2250 2.2250 2.2250 2.2250 2.2250 2.2250
C3 2.2393 1.5142 2.2393 1.5142 2.5246 3.2345 1.0798 1.0798 3.2345 2.5246
C4 2.2393 1.5142 2.2393 1.5142 3.2345 2.5246 2.5246 3.2345 1.0798 1.0798
C5 1.5142 1.5766 1.5142 1.5142 2.2250 2.2250 2.2250 2.2250 2.2250 2.2250
H6 1.0798 2.2250 2.5246 3.2345 2.2250 1.8257 3.6038 2.3256 3.6038 4.1513
H7 1.0798 2.2250 3.2345 2.5246 2.2250 1.8257 4.1513 3.6038 2.3256 3.6038
H8 3.2345 2.2250 1.0798 2.5246 2.2250 3.6038 4.1513 1.8257 3.6038 2.3256
H9 2.5246 2.2250 1.0798 3.2345 2.2250 2.3256 3.6038 1.8257 4.1513 3.6038
H10 2.5246 2.2250 3.2345 1.0798 2.2250 3.6038 2.3256 3.6038 4.1513 1.8257
H11 3.2345 2.2250 2.5246 1.0798 2.2250 4.1513 3.6038 2.3256 3.6038 1.8257
Maximum atom distance is 4.1513Å 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 95.364 C1 C2 C4 95.364
C1 C2 C5 58.628 C1 C5 C2 58.628
C1 C5 C3 95.364 C1 C5 C4 95.364
C2 C1 C5 62.743 C2 C3 C5 62.743
C2 C4 C5 62.743 C3 C2 C4 95.364
C3 C2 C5 58.628 C3 C5 C4 95.364
C4 C2 C5 58.628
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.135 C2 C1 H7 117.135
C2 C3 H8 117.135 C2 C3 H9 117.135
C2 C4 H10 117.135 C2 C4 H11 117.135
C5 C1 H6 117.135 C5 C1 H7 117.135
C5 C3 H8 117.135 C5 C3 H9 117.135
C5 C4 H10 117.135 C5 C4 H11 117.135
H6 C1 H7 115.423 H8 C3 H9 115.423
H10 C4 H11 115.423

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