return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H4Se (selenophene) 1A1 C2V

1910171554
InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H INChIKey=MABNMNVCOAICNO-UHFFFAOYSA-N

B97D3/aug-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 0.9198   0.9198 0.0000 0.0000
C2 0.0000 1.2983 -0.4455   -0.4455 1.2983 0.0000
C3 0.0000 -1.2983 -0.4455   -0.4455 -1.2983 0.0000
C4 0.0000 0.7184 -1.6924   -1.6924 0.7184 0.0000
C5 0.0000 -0.7184 -1.6924   -1.6924 -0.7184 0.0000
H6 0.0000 2.3595 -0.1970   -0.1970 2.3595 0.0000
H7 0.0000 -2.3595 -0.1970   -0.1970 -2.3595 0.0000
H8 0.0000 1.3107 -2.6118   -2.6118 1.3107 0.0000
H9 0.0000 -1.3107 -2.6118   -2.6118 -1.3107 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8841 1.8841 2.7092 2.7092 2.6105 2.6105 3.7670 3.7670
C2 1.8841 2.5965 1.3751 2.3710 1.0899 3.6662 2.1663 3.3911
C3 1.8841 2.5965 2.3710 1.3751 3.6662 1.0899 3.3911 2.1663
C4 2.7092 1.3751 2.3710 1.4368 2.2203 3.4219 1.0937 2.2277
C5 2.7092 2.3710 1.3751 1.4368 3.4219 2.2203 2.2277 1.0937
H6 2.6105 1.0899 3.6662 2.2203 3.4219 4.7190 2.6327 4.3934
H7 2.6105 3.6662 1.0899 3.4219 2.2203 4.7190 4.3934 2.6327
H8 3.7670 2.1663 3.3911 1.0937 2.2277 2.6327 4.3934 2.6215
H9 3.7670 3.3911 2.1663 2.2277 1.0937 4.3934 2.6327 2.6215
Maximum atom distance is 4.7190Å 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 111.501 Se1 C3 C5 111.501
C2 Se1 C3 87.115 C2 C4 C5 114.941
C3 C5 C4 114.941
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.376 Se1 C3 H7 120.376
C2 C4 H8 122.264 C3 C5 H9 122.264
C4 C2 H6 128.123 C4 C5 H9 122.794
C5 C3 H7 128.123 C5 C4 H8 122.794

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