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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/aug-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 0.9059   0.9059 0.0000 0.0000
C2 0.0000 1.2818 -0.4439   -0.4439 1.2818 0.0000
C3 0.0000 -1.2818 -0.4439   -0.4439 -1.2818 0.0000
C4 0.0000 0.7201 -1.6587   -1.6587 0.7201 0.0000
C5 0.0000 -0.7201 -1.6587   -1.6587 -0.7201 0.0000
H6 0.0000 2.3270 -0.2202   -0.2202 2.3270 0.0000
H7 0.0000 -2.3270 -0.2202   -0.2202 -2.3270 0.0000
H8 0.0000 1.2952 -2.5641   -2.5641 1.2952 0.0000
H9 0.0000 -1.2952 -2.5641   -2.5641 -1.2952 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8614 1.8614 2.6637 2.6637 2.5851 2.5851 3.7038 3.7038
C2 1.8614 2.5636 1.3384 2.3416 1.0689 3.6157 2.1203 3.3371
C3 1.8614 2.5636 2.3416 1.3384 3.6157 1.0689 3.3371 2.1203
C4 2.6637 1.3384 2.3416 1.4401 2.1567 3.3695 1.0727 2.2093
C5 2.6637 2.3416 1.3384 1.4401 3.3695 2.1567 2.2093 1.0727
H6 2.5851 1.0689 3.6157 2.1567 3.3695 4.6539 2.5610 4.3144
H7 2.5851 3.6157 1.0689 3.3695 2.1567 4.6539 4.3144 2.5610
H8 3.7038 2.1203 3.3371 1.0727 2.2093 2.5610 4.3144 2.5903
H9 3.7038 3.3371 2.1203 2.2093 1.0727 4.3144 2.5610 2.5903
Maximum atom distance is 4.6539Å 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 111.664 Se1 C3 C5 111.664
C2 Se1 C3 87.042 C2 C4 C5 114.815
C3 C5 C4 114.815
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.440 Se1 C3 H7 121.440
C2 C4 H8 122.763 C3 C5 H9 122.763
C4 C2 H6 126.896 C4 C5 H9 122.422
C5 C3 H7 126.896 C5 C4 H8 122.422

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