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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9011   0.9011 0.0000 0.0000
C2 0.0000 1.2833 -0.4269   -0.4269 1.2833 0.0000
C3 0.0000 -1.2833 -0.4269   -0.4269 -1.2833 0.0000
C4 0.0000 0.7146 -1.6652   -1.6652 0.7146 0.0000
C5 0.0000 -0.7146 -1.6652   -1.6652 -0.7146 0.0000
H6 0.0000 2.3357 -0.1885   -0.1885 2.3357 0.0000
H7 0.0000 -2.3357 -0.1885   -0.1885 -2.3357 0.0000
H8 0.0000 1.2986 -2.5783   -2.5783 1.2986 0.0000
H9 0.0000 -1.2986 -2.5783   -2.5783 -1.2986 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8467 1.8467 2.6640 2.6640 2.5773 2.5773 3.7138 3.7138
C2 1.8467 2.5665 1.3627 2.3505 1.0791 3.6268 2.1515 3.3607
C3 1.8467 2.5665 2.3505 1.3627 3.6268 1.0791 3.3607 2.1515
C4 2.6640 1.3627 2.3505 1.4292 2.1929 3.3890 1.0838 2.2105
C5 2.6640 2.3505 1.3627 1.4292 3.3890 2.1929 2.2105 1.0838
H6 2.5773 1.0791 3.6268 2.1929 3.3890 4.6714 2.6052 4.3496
H7 2.5773 3.6268 1.0791 3.3890 2.1929 4.6714 4.3496 2.6052
H8 3.7138 2.1515 3.3607 1.0838 2.2105 2.6052 4.3496 2.5971
H9 3.7138 3.3607 2.1515 2.2105 1.0838 4.3496 2.6052 2.5971
Maximum atom distance is 4.6714Å 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 111.418 Se1 C3 C5 111.418
C2 Se1 C3 87.206 C2 C4 C5 114.978
C3 C5 C4 114.978
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.510 Se1 C3 H7 120.510
C2 C4 H8 122.509 C3 C5 H9 122.509
C4 C2 H6 128.071 C4 C5 H9 122.513
C5 C3 H7 128.071 C5 C4 H8 122.513

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