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

mPW1PW91/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 0.9045   0.9045 0.0000 0.0000
C2 0.0000 1.2812 -0.4350   -0.4350 1.2812 0.0000
C3 0.0000 -1.2812 -0.4350   -0.4350 -1.2812 0.0000
C4 0.0000 0.7115 -1.6658   -1.6658 0.7115 0.0000
C5 0.0000 -0.7115 -1.6658   -1.6658 -0.7115 0.0000
H6 0.0000 2.3315 -0.1961   -0.1961 2.3315 0.0000
H7 0.0000 -2.3315 -0.1961   -0.1961 -2.3315 0.0000
H8 0.0000 1.2971 -2.5746   -2.5746 1.2971 0.0000
H9 0.0000 -1.2971 -2.5746   -2.5746 -1.2971 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8536 1.8536 2.6670 2.6670 2.5782 2.5782 3.7130 3.7130
C2 1.8536 2.5624 1.3563 2.3422 1.0771 3.6206 2.1396 3.3504
C3 1.8536 2.5624 2.3422 1.3563 3.6206 1.0771 3.3504 2.1396
C4 2.6670 1.3563 2.3422 1.4231 2.1873 3.3794 1.0811 2.2046
C5 2.6670 2.3422 1.3563 1.4231 3.3794 2.1873 2.2046 1.0811
H6 2.5782 1.0771 3.6206 2.1873 3.3794 4.6630 2.5937 4.3387
H7 2.5782 3.6206 1.0771 3.3794 2.1873 4.6630 4.3387 2.5937
H8 3.7130 2.1396 3.3504 1.0811 2.2046 2.5937 4.3387 2.5942
H9 3.7130 3.3504 2.1396 2.2046 1.0811 4.3387 2.5937 2.5942
Maximum atom distance is 4.6630Å 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 111.437 Se1 C3 C5 111.437
C2 Se1 C3 87.452 C2 C4 C5 114.837
C3 C5 C4 114.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.910 Se1 C3 H7 120.910
C2 C4 H8 122.366 C3 C5 H9 122.366
C4 C2 H6 127.653 C4 C5 H9 122.797
C5 C3 H7 127.653 C5 C4 H8 122.797

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