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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

HF/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9080   0.9080 0.0000 0.0000
C2 0.0000 1.2836 -0.4458   -0.4458 1.2836 0.0000
C3 0.0000 -1.2836 -0.4458   -0.4458 -1.2836 0.0000
C4 0.0000 0.7216 -1.6624   -1.6624 0.7216 0.0000
C5 0.0000 -0.7216 -1.6624   -1.6624 -0.7216 0.0000
H6 0.0000 2.3301 -0.2180   -0.2180 2.3301 0.0000
H7 0.0000 -2.3301 -0.2180   -0.2180 -2.3301 0.0000
H8 0.0000 1.2980 -2.5695   -2.5695 1.2980 0.0000
H9 0.0000 -1.2980 -2.5695   -2.5695 -1.2980 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8656 1.8656 2.6698 2.6698 2.5879 2.5879 3.7119 3.7119
C2 1.8656 2.5671 1.3401 2.3454 1.0710 3.6208 2.1238 3.3428
C3 1.8656 2.5671 2.3454 1.3401 3.6208 1.0710 3.3428 2.1238
C4 2.6698 1.3401 2.3454 1.4432 2.1618 3.3763 1.0747 2.2139
C5 2.6698 2.3454 1.3401 1.4432 3.3763 2.1618 2.2139 1.0747
H6 2.5879 1.0710 3.6208 2.1618 3.3763 4.6602 2.5680 4.3235
H7 2.5879 3.6208 1.0710 3.3763 2.1618 4.6602 4.3235 2.5680
H8 3.7119 2.1238 3.3428 1.0747 2.2139 2.5680 4.3235 2.5959
H9 3.7119 3.3428 2.1238 2.2139 1.0747 4.3235 2.5680 2.5959
Maximum atom distance is 4.6602Å 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 111.733 Se1 C3 C5 111.733
C2 Se1 C3 86.948 C2 C4 C5 114.793
C3 C5 C4 114.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.196 Se1 C3 H7 121.196
C2 C4 H8 122.775 C3 C5 H9 122.775
C4 C2 H6 127.070 C4 C5 H9 122.432
C5 C3 H7 127.070 C5 C4 H8 122.432

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