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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/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 0.9258   0.9258 0.0000 0.0000
C2 0.0000 1.3035 -0.4558   -0.4558 1.3035 0.0000
C3 0.0000 -1.3035 -0.4558   -0.4558 -1.3035 0.0000
C4 0.0000 0.7196 -1.6958   -1.6958 0.7196 0.0000
C5 0.0000 -0.7196 -1.6958   -1.6958 -0.7196 0.0000
H6 0.0000 2.3629 -0.2134   -0.2134 2.3629 0.0000
H7 0.0000 -2.3629 -0.2134   -0.2134 -2.3629 0.0000
H8 0.0000 1.3076 -2.6157   -2.6157 1.3076 0.0000
H9 0.0000 -1.3076 -2.6157   -2.6157 -1.3076 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8994 1.8994 2.7186 2.7186 2.6232 2.6232 3.7752 3.7752
C2 1.8994 2.6069 1.3707 2.3729 1.0868 3.6744 2.1599 3.3886
C3 1.8994 2.6069 2.3729 1.3707 3.6744 1.0868 3.3886 2.1599
C4 2.7186 1.3707 2.3729 1.4392 2.2132 3.4205 1.0917 2.2261
C5 2.7186 2.3729 1.3707 1.4392 3.4205 2.2132 2.2261 1.0917
H6 2.6232 1.0868 3.6744 2.2132 3.4205 4.7259 2.6239 4.3868
H7 2.6232 3.6744 1.0868 3.4205 2.2132 4.7259 4.3868 2.6239
H8 3.7752 2.1599 3.3886 1.0917 2.2261 2.6239 4.3868 2.6152
H9 3.7752 3.3886 2.1599 2.2261 1.0917 4.3868 2.6239 2.6152
Maximum atom distance is 4.7259Å 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 111.453 Se1 C3 C5 111.453
C2 Se1 C3 86.667 C2 C4 C5 115.214
C3 C5 C4 115.214
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.447 Se1 C3 H7 120.447
C2 C4 H8 122.196 C3 C5 H9 122.196
C4 C2 H6 128.100 C4 C5 H9 122.591
C5 C3 H7 128.100 C5 C4 H8 122.591

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