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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

MP3/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2939 0.0000   1.1487 -0.5954 0.0000
C2 0.0000 0.0000 0.7872   0.0000 0.0000 0.7872
C3 1.1205 -0.6469 0.0000   -0.0587 1.2925 0.0000
C4 -1.1205 -0.6469 0.0000   -1.0900 -0.6971 0.0000
C5 0.0000 0.0000 -0.7872   0.0000 0.0000 -0.7872
H6 0.9144 1.8717 0.0000   2.0825 -0.0495 0.0000
H7 -0.9144 1.8717 0.0000   1.2409 -1.6731 0.0000
H8 1.1637 -1.7277 0.0000   -0.9984 1.8282 0.0000
H9 2.0781 -0.1439 0.0000   0.8285 1.9112 0.0000
H10 -2.0781 -0.1439 0.0000   -1.0841 -1.7788 0.0000
H11 -1.1637 -1.7277 0.0000   -2.0694 -0.2381 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.5145 2.2410 2.2410 1.5145 1.0816 1.0816 3.2379 2.5270 2.5270 3.2379
C2 1.5145 1.5145 1.5145 1.5745 2.2269 2.2269 2.2269 2.2269 2.2269 2.2269
C3 2.2410 1.5145 2.2410 1.5145 2.5270 3.2379 1.0816 1.0816 3.2379 2.5270
C4 2.2410 1.5145 2.2410 1.5145 3.2379 2.5270 2.5270 3.2379 1.0816 1.0816
C5 1.5145 1.5745 1.5145 1.5145 2.2269 2.2269 2.2269 2.2269 2.2269 2.2269
H6 1.0816 2.2269 2.5270 3.2379 2.2269 1.8288 3.6080 2.3274 3.6080 4.1562
H7 1.0816 2.2269 3.2379 2.5270 2.2269 1.8288 4.1562 3.6080 2.3274 3.6080
H8 3.2379 2.2269 1.0816 2.5270 2.2269 3.6080 4.1562 1.8288 3.6080 2.3274
H9 2.5270 2.2269 1.0816 3.2379 2.2269 2.3274 3.6080 1.8288 4.1562 3.6080
H10 2.5270 2.2269 3.2379 1.0816 2.2269 3.6080 2.3274 3.6080 4.1562 1.8288
H11 3.2379 2.2269 2.5270 1.0816 2.2269 4.1562 3.6080 2.3274 3.6080 1.8288
Maximum atom distance is 4.1562Å 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 95.436 C1 C2 C4 95.436
C1 C2 C5 58.682 C1 C5 C2 58.682
C1 C5 C3 95.436 C1 C5 C4 95.436
C2 C1 C5 62.635 C2 C3 C5 62.635
C2 C4 C5 62.635 C3 C2 C4 95.436
C3 C2 C5 58.682 C3 C5 C4 95.436
C4 C2 C5 58.682
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 117.152 C2 C1 H7 117.152
C2 C3 H8 117.152 C2 C3 H9 117.152
C2 C4 H10 117.152 C2 C4 H11 117.152
C5 C1 H6 117.152 C5 C1 H7 117.152
C5 C3 H8 117.152 C5 C3 H9 117.152
C5 C4 H10 117.152 C5 C4 H11 117.152
H6 C1 H7 115.424 H8 C3 H9 115.424
H10 C4 H11 115.424

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