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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

PBEPBEultrafine/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2995 0.0000   -0.7306 1.0747 0.0000
C2 0.0000 0.0000 0.7954   0.0000 0.0000 0.7954
C3 1.1254 -0.6498 0.0000   1.2960 0.0954 0.0000
C4 -1.1254 -0.6498 0.0000   -0.5654 -1.1701 0.0000
C5 0.0000 0.0000 -0.7954   0.0000 0.0000 -0.7954
H6 0.9236 1.8903 0.0000   -0.2989 2.0825 0.0000
H7 -0.9236 1.8903 0.0000   -1.8265 1.0440 0.0000
H8 1.1752 -1.7450 0.0000   1.9529 -0.7824 0.0000
H9 2.0988 -0.1453 0.0000   1.8174 1.0598 0.0000
H10 -2.0988 -0.1453 0.0000   -1.6540 -1.3001 0.0000
H11 -1.1752 -1.7450 0.0000   0.0091 -2.1038 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5236 2.2509 2.2509 1.5236 1.0963 1.0963 3.2635 2.5480 2.5480 3.2635
C2 1.5236 1.5236 1.5236 1.5908 2.2492 2.2492 2.2492 2.2492 2.2492 2.2492
C3 2.2509 1.5236 2.2509 1.5236 2.5480 3.2635 1.0963 1.0963 3.2635 2.5480
C4 2.2509 1.5236 2.2509 1.5236 3.2635 2.5480 2.5480 3.2635 1.0963 1.0963
C5 1.5236 1.5908 1.5236 1.5236 2.2492 2.2492 2.2492 2.2492 2.2492 2.2492
H6 1.0963 2.2492 2.5480 3.2635 2.2492 1.8472 3.6439 2.3504 3.6439 4.1976
H7 1.0963 2.2492 3.2635 2.5480 2.2492 1.8472 4.1976 3.6439 2.3504 3.6439
H8 3.2635 2.2492 1.0963 2.5480 2.2492 3.6439 4.1976 1.8472 3.6439 2.3504
H9 2.5480 2.2492 1.0963 3.2635 2.2492 2.3504 3.6439 1.8472 4.1976 3.6439
H10 2.5480 2.2492 3.2635 1.0963 2.2492 3.6439 2.3504 3.6439 4.1976 1.8472
H11 3.2635 2.2492 2.5480 1.0963 2.2492 4.1976 3.6439 2.3504 3.6439 1.8472
Maximum atom distance is 4.1976Å 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 95.232 C1 C2 C4 95.232
C1 C2 C5 58.530 C1 C5 C2 58.530
C1 C5 C3 95.232 C1 C5 C4 95.232
C2 C1 C5 62.940 C2 C3 C5 62.940
C2 C4 C5 62.940 C3 C2 C4 95.232
C3 C2 C5 58.530 C3 C5 C4 95.232
C4 C2 C5 58.530
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.359 C2 C1 H7 117.359
C2 C3 H8 117.359 C2 C3 H9 117.359
C2 C4 H10 117.359 C2 C4 H11 117.359
C5 C1 H6 117.359 C5 C1 H7 117.359
C5 C3 H8 117.359 C5 C3 H9 117.359
C5 C4 H10 117.359 C5 C4 H11 117.359
H6 C1 H7 114.794 H8 C3 H9 114.794
H10 C4 H11 114.794

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