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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/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9266   0.9266 0.0000 0.0000
C2 0.0000 1.3020 -0.4619   -0.4619 1.3020 0.0000
C3 0.0000 -1.3020 -0.4619   -0.4619 -1.3020 0.0000
C4 0.0000 0.7303 -1.6922   -1.6922 0.7303 0.0000
C5 0.0000 -0.7303 -1.6922   -1.6922 -0.7303 0.0000
H6 0.0000 2.3468 -0.2278   -0.2278 2.3468 0.0000
H7 0.0000 -2.3468 -0.2278   -0.2278 -2.3468 0.0000
H8 0.0000 1.3031 -2.6006   -2.6006 1.3031 0.0000
H9 0.0000 -1.3031 -2.6006   -2.6006 -1.3031 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.9035 1.9035 2.7187 2.7187 2.6153 2.6153 3.7603 3.7603
C2 1.9035 2.6039 1.3566 2.3756 1.0707 3.6562 2.1387 3.3705
C3 1.9035 2.6039 2.3756 1.3566 3.6562 1.0707 3.3705 2.1387
C4 2.7187 1.3566 2.3756 1.4605 2.1812 3.4077 1.0740 2.2271
C5 2.7187 2.3756 1.3566 1.4605 3.4077 2.1812 2.2271 1.0740
H6 2.6153 1.0707 3.6562 2.1812 3.4077 4.6935 2.5922 4.3534
H7 2.6153 3.6562 1.0707 3.4077 2.1812 4.6935 4.3534 2.5922
H8 3.7603 2.1387 3.3705 1.0740 2.2271 2.5922 4.3534 2.6062
H9 3.7603 3.3705 2.1387 2.2271 1.0740 4.3534 2.5922 2.6062
Maximum atom distance is 4.6935Å 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 111.920 Se1 C3 C5 111.920
C2 Se1 C3 86.313 C2 C4 C5 114.924
C3 C5 C4 114.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.525 Se1 C3 H7 120.525
C2 C4 H8 122.843 C3 C5 H9 122.843
C4 C2 H6 127.555 C4 C5 H9 122.233
C5 C3 H7 127.555 C5 C4 H8 122.233

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