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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

B3LYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9115   0.9115 0.0000 0.0000
C2 0.0000 1.2906 -0.4397   -0.4397 1.2906 0.0000
C3 0.0000 -1.2906 -0.4397   -0.4397 -1.2906 0.0000
C4 0.0000 0.7166 -1.6768   -1.6768 0.7166 0.0000
C5 0.0000 -0.7166 -1.6768   -1.6768 -0.7166 0.0000
H6 0.0000 2.3463 -0.2046   -0.2046 2.3463 0.0000
H7 0.0000 -2.3463 -0.2046   -0.2046 -2.3463 0.0000
H8 0.0000 1.3012 -2.5919   -2.5919 1.3012 0.0000
H9 0.0000 -1.3012 -2.5919   -2.5919 -1.3012 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8686 1.8686 2.6856 2.6856 2.5982 2.5982 3.7372 3.7372
C2 1.8686 2.5812 1.3637 2.3578 1.0815 3.6445 2.1522 3.3689
C3 1.8686 2.5812 2.3578 1.3637 3.6445 1.0815 3.3689 2.1522
C4 2.6856 1.3637 2.3578 1.4332 2.1962 3.3983 1.0859 2.2157
C5 2.6856 2.3578 1.3637 1.4332 3.3983 2.1962 2.2157 1.0859
H6 2.5982 1.0815 3.6445 2.1962 3.3983 4.6926 2.6060 4.3593
H7 2.5982 3.6445 1.0815 3.3983 2.1962 4.6926 4.3593 2.6060
H8 3.7372 2.1522 3.3689 1.0859 2.2157 2.6060 4.3593 2.6025
H9 3.7372 3.3689 2.1522 2.2157 1.0859 4.3593 2.6060 2.6025
Maximum atom distance is 4.6926Å 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 111.422 Se1 C3 C5 111.422
C2 Se1 C3 87.371 C2 C4 C5 114.892
C3 C5 C4 114.892
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.128 Se1 C3 H7 121.128
C2 C4 H8 122.535 C3 C5 H9 122.535
C4 C2 H6 127.449 C4 C5 H9 122.573
C5 C3 H7 127.449 C5 C4 H8 122.573

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