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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

QCISD/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9176   0.9176 0.0000 0.0000
C2 0.0000 1.2922 -0.4406   -0.4406 1.2922 0.0000
C3 0.0000 -1.2922 -0.4406   -0.4406 -1.2922 0.0000
C4 0.0000 0.7241 -1.6904   -1.6904 0.7241 0.0000
C5 0.0000 -0.7241 -1.6904   -1.6904 -0.7241 0.0000
H6 0.0000 2.3587 -0.2040   -0.2040 2.3587 0.0000
H7 0.0000 -2.3587 -0.2040   -0.2040 -2.3587 0.0000
H8 0.0000 1.3188 -2.6095   -2.6095 1.3188 0.0000
H9 0.0000 -1.3188 -2.6095   -2.6095 -1.3188 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8746 1.8746 2.7066 2.7066 2.6118 2.6118 3.7656 3.7656
C2 1.8746 2.5844 1.3729 2.3722 1.0924 3.6585 2.1691 3.3943
C3 1.8746 2.5844 2.3722 1.3729 3.6585 1.0924 3.3943 2.1691
C4 2.7066 1.3729 2.3722 1.4481 2.2093 3.4224 1.0948 2.2401
C5 2.7066 2.3722 1.3729 1.4481 3.4224 2.2093 2.2401 1.0948
H6 2.6118 1.0924 3.6585 2.2093 3.4224 4.7173 2.6207 4.3943
H7 2.6118 3.6585 1.0924 3.4224 2.2093 4.7173 4.3943 2.6207
H8 3.7656 2.1691 3.3943 1.0948 2.2401 2.6207 4.3943 2.6375
H9 3.7656 3.3943 2.1691 2.2401 1.0948 4.3943 2.6207 2.6375
Maximum atom distance is 4.7173Å 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 111.981 Se1 C3 C5 111.981
C2 Se1 C3 87.149 C2 C4 C5 114.445
C3 C5 C4 114.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.068 Se1 C3 H7 121.068
C2 C4 H8 122.652 C3 C5 H9 122.652
C4 C2 H6 126.951 C4 C5 H9 122.903
C5 C3 H7 126.951 C5 C4 H8 122.903

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