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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/cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2901 0.0000   1.2755 0.1933 0.0000
C2 0.0000 0.0000 0.7839   0.0000 0.0000 0.7839
C3 1.1172 -0.6450 0.0000   -0.8051 1.0080 0.0000
C4 -1.1172 -0.6450 0.0000   -0.4703 -1.2013 0.0000
C5 0.0000 0.0000 -0.7839   0.0000 0.0000 -0.7839
H6 0.9219 1.8729 0.0000   1.7136 1.1921 0.0000
H7 -0.9219 1.8729 0.0000   1.9899 -0.6308 0.0000
H8 1.1610 -1.7348 0.0000   -1.8892 0.8880 0.0000
H9 2.0829 -0.1381 0.0000   -0.4486 2.0387 0.0000
H10 -2.0829 -0.1381 0.0000   0.1756 -2.0801 0.0000
H11 -1.1610 -1.7348 0.0000   -1.5413 -1.4078 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5095 2.2344 2.2344 1.5095 1.0907 1.0907 3.2400 2.5255 2.5255 3.2400
C2 1.5095 1.5095 1.5095 1.5677 2.2298 2.2298 2.2298 2.2298 2.2298 2.2298
C3 2.2344 1.5095 2.2344 1.5095 2.5255 3.2400 1.0907 1.0907 3.2400 2.5255
C4 2.2344 1.5095 2.2344 1.5095 3.2400 2.5255 2.5255 3.2400 1.0907 1.0907
C5 1.5095 1.5677 1.5095 1.5095 2.2298 2.2298 2.2298 2.2298 2.2298 2.2298
H6 1.0907 2.2298 2.5255 3.2400 2.2298 1.8438 3.6156 2.3220 3.6156 4.1658
H7 1.0907 2.2298 3.2400 2.5255 2.2298 1.8438 4.1658 3.6156 2.3220 3.6156
H8 3.2400 2.2298 1.0907 2.5255 2.2298 3.6156 4.1658 1.8438 3.6156 2.3220
H9 2.5255 2.2298 1.0907 3.2400 2.2298 2.3220 3.6156 1.8438 4.1658 3.6156
H10 2.5255 2.2298 3.2400 1.0907 2.2298 3.6156 2.3220 3.6156 4.1658 1.8438
H11 3.2400 2.2298 2.5255 1.0907 2.2298 4.1658 3.6156 2.3220 3.6156 1.8438
Maximum atom distance is 4.1658Å 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 95.482 C1 C2 C4 95.482
C1 C2 C5 58.716 C1 C5 C2 58.716
C1 C5 C3 95.482 C1 C5 C4 95.482
C2 C1 C5 62.567 C2 C3 C5 62.567
C2 C4 C5 62.567 C3 C2 C4 95.482
C3 C2 C5 58.716 C3 C5 C4 95.482
C4 C2 C5 58.716
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.173 C2 C1 H7 117.173
C2 C3 H8 117.173 C2 C3 H9 117.173
C2 C4 H10 117.173 C2 C4 H11 117.173
C5 C1 H6 117.173 C5 C1 H7 117.173
C5 C3 H8 117.173 C5 C3 H9 117.173
C5 C4 H10 117.173 C5 C4 H11 117.173
H6 C1 H7 115.398 H8 C3 H9 115.398
H10 C4 H11 115.398

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