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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/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9214   0.9214 0.0000 0.0000
C2 0.0000 1.3023 -0.4476   -0.4476 1.3023 0.0000
C3 0.0000 -1.3023 -0.4476   -0.4476 -1.3023 0.0000
C4 0.0000 0.7199 -1.6930   -1.6930 0.7199 0.0000
C5 0.0000 -0.7199 -1.6930   -1.6930 -0.7199 0.0000
H6 0.0000 2.3627 -0.2073   -0.2073 2.3627 0.0000
H7 0.0000 -2.3627 -0.2073   -0.2073 -2.3627 0.0000
H8 0.0000 1.3086 -2.6130   -2.6130 1.3086 0.0000
H9 0.0000 -1.3086 -2.6130   -2.6130 -1.3086 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8895 1.8895 2.7116 2.7116 2.6184 2.6184 3.7688 3.7688
C2 1.8895 2.6046 1.3748 2.3749 1.0873 3.6729 2.1654 3.3920
C3 1.8895 2.6046 2.3749 1.3748 3.6729 1.0873 3.3920 2.1654
C4 2.7116 1.3748 2.3749 1.4398 2.2150 3.4219 1.0923 2.2274
C5 2.7116 2.3749 1.3748 1.4398 3.4219 2.2150 2.2274 1.0923
H6 2.6184 1.0873 3.6729 2.2150 3.4219 4.7254 2.6265 4.3893
H7 2.6184 3.6729 1.0873 3.4219 2.2150 4.7254 4.3893 2.6265
H8 3.7688 2.1654 3.3920 1.0923 2.2274 2.6265 4.3893 2.6172
H9 3.7688 3.3920 2.1654 2.2274 1.0923 4.3893 2.6265 2.6172
Maximum atom distance is 4.7254Å 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 111.365 Se1 C3 C5 111.365
C2 Se1 C3 87.140 C2 C4 C5 115.065
C3 C5 C4 115.065
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.800 Se1 C3 H7 120.800
C2 C4 H8 122.320 C3 C5 H9 122.320
C4 C2 H6 127.835 C4 C5 H9 122.615
C5 C3 H7 127.835 C5 C4 H8 122.615

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