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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

SVWN/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.8999   0.8999 0.0000 0.0000
C2 0.0000 1.2767 -0.4286   -0.4286 1.2767 0.0000
C3 0.0000 -1.2767 -0.4286   -0.4286 -1.2767 0.0000
C4 0.0000 0.7063 -1.6614   -1.6614 0.7063 0.0000
C5 0.0000 -0.7063 -1.6614   -1.6614 -0.7063 0.0000
H6 0.0000 2.3348 -0.1806   -0.1806 2.3348 0.0000
H7 0.0000 -2.3348 -0.1806   -0.1806 -2.3348 0.0000
H8 0.0000 1.2992 -2.5772   -2.5772 1.2992 0.0000
H9 0.0000 -1.2992 -2.5772   -2.5772 -1.2992 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8425 1.8425 2.6569 2.6569 2.5727 2.5727 3.7119 3.7119
C2 1.8425 2.5534 1.3584 2.3350 1.0868 3.6200 2.1487 3.3543
C3 1.8425 2.5534 2.3350 1.3584 3.6200 1.0868 3.3543 2.1487
C4 2.6569 1.3584 2.3350 1.4127 2.2011 3.3825 1.0909 2.2047
C5 2.6569 2.3350 1.3584 1.4127 3.3825 2.2011 2.2047 1.0909
H6 2.5727 1.0868 3.6200 2.2011 3.3825 4.6696 2.6108 4.3531
H7 2.5727 3.6200 1.0868 3.3825 2.2011 4.6696 4.3531 2.6108
H8 3.7119 2.1487 3.3543 1.0909 2.2047 2.6108 4.3531 2.5984
H9 3.7119 3.3543 2.1487 2.2047 1.0909 4.3531 2.6108 2.5984
Maximum atom distance is 4.6696Å 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 111.313 Se1 C3 C5 111.313
C2 Se1 C3 87.721 C2 C4 C5 114.827
C3 C5 C4 114.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.669 Se1 C3 H7 120.669
C2 C4 H8 122.255 C3 C5 H9 122.255
C4 C2 H6 128.018 C4 C5 H9 122.918
C5 C3 H7 128.018 C5 C4 H8 122.918

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