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Geometry for C4H4Se (selenophene) 1A1 C2V

1910171554
InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H INChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N

PBEPBE/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9196   0.9196 0.0000 0.0000
C2 0.0000 1.2908 -0.4387   -0.4387 1.2908 0.0000
C3 0.0000 -1.2908 -0.4387   -0.4387 -1.2908 0.0000
C4 0.0000 0.7266 -1.6960   -1.6960 0.7266 0.0000
C5 0.0000 -0.7266 -1.6960   -1.6960 -0.7266 0.0000
H6 0.0000 2.3640 -0.2024   -0.2024 2.3640 0.0000
H7 0.0000 -2.3640 -0.2024   -0.2024 -2.3640 0.0000
H8 0.0000 1.3234 -2.6227   -2.6227 1.3234 0.0000
H9 0.0000 -1.3234 -2.6227   -2.6227 -1.3234 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8739 1.8739 2.7147 2.7147 2.6168 2.6168 3.7815 3.7815
C2 1.8739 2.5816 1.3781 2.3771 1.0989 3.6625 2.1842 3.4064
C3 1.8739 2.5816 2.3771 1.3781 3.6625 1.0989 3.4064 2.1842
C4 2.7147 1.3781 2.3771 1.4531 2.2163 3.4326 1.1022 2.2496
C5 2.7147 2.3771 1.3781 1.4531 3.4326 2.2163 2.2496 1.1022
H6 2.6168 1.0989 3.6625 2.2163 3.4326 4.7281 2.6345 4.4107
H7 2.6168 3.6625 1.0989 3.4326 2.2163 4.7281 4.4107 2.6345
H8 3.7815 2.1842 3.4064 1.1022 2.2496 2.6345 4.4107 2.6467
H9 3.7815 3.4064 2.1842 2.2496 1.1022 4.4107 2.6345 2.6467
Maximum atom distance is 4.7281Å between atoms H6 and H7.
picture of selenophene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 C4 112.292 Se1 C3 C5 112.292
C2 Se1 C3 87.078 C2 C4 C5 114.169
C3 C5 C4 114.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.120 Se1 C3 H7 121.120
C2 C4 H8 123.048 C3 C5 H9 123.048
C4 C2 H6 126.588 C4 C5 H9 122.783
C5 C3 H7 126.588 C5 C4 H8 122.783

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