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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

B2PLYP=FULL/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 0.9080   0.9080 0.0000 0.0000
C2 0.0000 1.2840 -0.4370   -0.4370 1.2840 0.0000
C3 0.0000 -1.2840 -0.4370   -0.4370 -1.2840 0.0000
C4 0.0000 0.7114 -1.6722   -1.6722 0.7114 0.0000
C5 0.0000 -0.7114 -1.6722   -1.6722 -0.7114 0.0000
H6 0.0000 2.3329 -0.2015   -0.2015 2.3329 0.0000
H7 0.0000 -2.3329 -0.2015   -0.2015 -2.3329 0.0000
H8 0.0000 1.2960 -2.5789   -2.5789 1.2960 0.0000
H9 0.0000 -1.2960 -2.5789   -2.5789 -1.2960 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8595 1.8595 2.6765 2.6765 2.5833 2.5833 3.7200 3.7200
C2 1.8595 2.5679 1.3614 2.3467 1.0751 3.6245 2.1419 3.3532
C3 1.8595 2.5679 2.3467 1.3614 3.6245 1.0751 3.3532 2.1419
C4 2.6765 1.3614 2.3467 1.4229 2.1891 3.3810 1.0788 2.2027
C5 2.6765 2.3467 1.3614 1.4229 3.3810 2.1891 2.2027 1.0788
H6 2.5833 1.0751 3.6245 2.1891 3.3810 4.6659 2.5937 4.3383
H7 2.5833 3.6245 1.0751 3.3810 2.1891 4.6659 4.3383 2.5937
H8 3.7200 2.1419 3.3532 1.0788 2.2027 2.5937 4.3383 2.5920
H9 3.7200 3.3532 2.1419 2.2027 1.0788 4.3383 2.5937 2.5920
Maximum atom distance is 4.6659Å 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 111.462 Se1 C3 C5 111.462
C2 Se1 C3 87.339 C2 C4 C5 114.869
C3 C5 C4 114.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 121.014 Se1 C3 H7 121.014
C2 C4 H8 122.322 C3 C5 H9 122.322
C4 C2 H6 127.524 C4 C5 H9 122.809
C5 C3 H7 127.524 C5 C4 H8 122.809

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