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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

BLYP/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 0.9261   0.9261 0.0000 0.0000
C2 0.0000 1.2982 -0.4437   -0.4437 1.2982 0.0000
C3 0.0000 -1.2982 -0.4437   -0.4437 -1.2982 0.0000
C4 0.0000 0.7317 -1.7062   -1.7062 0.7317 0.0000
C5 0.0000 -0.7317 -1.7062   -1.7062 -0.7317 0.0000
H6 0.0000 2.3742 -0.2090   -0.2090 2.3742 0.0000
H7 0.0000 -2.3742 -0.2090   -0.2090 -2.3742 0.0000
H8 0.0000 1.3284 -2.6358   -2.6358 1.3284 0.0000
H9 0.0000 -1.3284 -2.6358   -2.6358 -1.3284 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8873 1.8873 2.7321 2.7321 2.6316 2.6316 3.8016 3.8016
C2 1.8873 2.5965 1.3837 2.3905 1.1013 3.6799 2.1923 3.4211
C3 1.8873 2.5965 2.3905 1.3837 3.6799 1.1013 3.4211 2.1923
C4 2.7321 1.3837 2.3905 1.4635 2.2225 3.4480 1.1046 2.2601
C5 2.7321 2.3905 1.3837 1.4635 3.4480 2.2225 2.2601 1.1046
H6 2.6316 1.1013 3.6799 2.2225 3.4480 4.7484 2.6425 4.4270
H7 2.6316 3.6799 1.1013 3.4480 2.2225 4.7484 4.4270 2.6425
H8 3.8016 2.1923 3.4211 1.1046 2.2601 2.6425 4.4270 2.6568
H9 3.8016 3.4211 2.1923 2.2601 1.1046 4.4270 2.6425 2.6568
Maximum atom distance is 4.7484Å 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 112.371 Se1 C3 C5 112.371
C2 Se1 C3 86.924 C2 C4 C5 114.167
C3 C5 C4 114.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.155 Se1 C3 H7 121.155
C2 C4 H8 123.139 C3 C5 H9 123.139
C4 C2 H6 126.474 C4 C5 H9 122.695
C5 C3 H7 126.474 C5 C4 H8 122.695

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