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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

wB97X-D/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9260   0.9260 0.0000 0.0000
C2 0.0000 1.2984 -0.4543   -0.4543 1.2984 0.0000
C3 0.0000 -1.2984 -0.4543   -0.4543 -1.2984 0.0000
C4 0.0000 0.7231 -1.6979   -1.6979 0.7231 0.0000
C5 0.0000 -0.7231 -1.6979   -1.6979 -0.7231 0.0000
H6 0.0000 2.3523 -0.2175   -0.2175 2.3523 0.0000
H7 0.0000 -2.3523 -0.2175   -0.2175 -2.3523 0.0000
H8 0.0000 1.3065 -2.6108   -2.6108 1.3065 0.0000
H9 0.0000 -1.3065 -2.6108   -2.6108 -1.3065 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8950 1.8950 2.7217 2.7217 2.6155 2.6155 3.7704 3.7704
C2 1.8950 2.5967 1.3702 2.3733 1.0803 3.6584 2.1565 3.3817
C3 1.8950 2.5967 2.3733 1.3702 3.6584 1.0803 3.3817 2.1565
C4 2.7217 1.3702 2.3733 1.4462 2.2014 3.4132 1.0834 2.2254
C5 2.7217 2.3733 1.3702 1.4462 3.4132 2.2014 2.2254 1.0834
H6 2.6155 1.0803 3.6584 2.2014 3.4132 4.7047 2.6119 4.3721
H7 2.6155 3.6584 1.0803 3.4132 2.2014 4.7047 4.3721 2.6119
H8 3.7704 2.1565 3.3817 1.0834 2.2254 2.6119 4.3721 2.6130
H9 3.7704 3.3817 2.1565 2.2254 1.0834 4.3721 2.6119 2.6130
Maximum atom distance is 4.7047Å 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 111.926 Se1 C3 C5 111.926
C2 Se1 C3 86.496 C2 C4 C5 114.826
C3 C5 C4 114.826
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.581 Se1 C3 H7 120.581
C2 C4 H8 122.592 C3 C5 H9 122.592
C4 C2 H6 127.493 C4 C5 H9 122.582
C5 C3 H7 127.493 C5 C4 H8 122.582

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