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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

MP2=FULL/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.9066   0.9066 0.0000 0.0000
C2 0.0000 1.2844 -0.4280   -0.4280 1.2844 0.0000
C3 0.0000 -1.2844 -0.4280   -0.4280 -1.2844 0.0000
C4 0.0000 0.7113 -1.6790   -1.6790 0.7113 0.0000
C5 0.0000 -0.7113 -1.6790   -1.6790 -0.7113 0.0000
H6 0.0000 2.3381 -0.1840   -0.1840 2.3381 0.0000
H7 0.0000 -2.3381 -0.1840   -0.1840 -2.3381 0.0000
H8 0.0000 1.3055 -2.5866   -2.5866 1.3055 0.0000
H9 0.0000 -1.3055 -2.5866   -2.5866 -1.3055 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8523 1.8523 2.6817 2.6817 2.5799 2.5799 3.7292 3.7292
C2 1.8523 2.5688 1.3760 2.3554 1.0816 3.6307 2.1587 3.3715
C3 1.8523 2.5688 2.3554 1.3760 3.6307 1.0816 3.3715 2.1587
C4 2.6817 1.3760 2.3554 1.4226 2.2094 3.3962 1.0848 2.2117
C5 2.6817 2.3554 1.3760 1.4226 3.3962 2.2094 2.2117 1.0848
H6 2.5799 1.0816 3.6307 2.2094 3.3962 4.6761 2.6151 4.3644
H7 2.5799 3.6307 1.0816 3.3962 2.2094 4.6761 4.3644 2.6151
H8 3.7292 2.1587 3.3715 1.0848 2.2117 2.6151 4.3644 2.6110
H9 3.7292 3.3715 2.1587 2.2117 1.0848 4.3644 2.6151 2.6110
Maximum atom distance is 4.6761Å 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 111.486 Se1 C3 C5 111.486
C2 Se1 C3 87.801 C2 C4 C5 114.613
C3 C5 C4 114.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.859 Se1 C3 H7 120.859
C2 C4 H8 122.176 C3 C5 H9 122.176
C4 C2 H6 127.655 C4 C5 H9 123.211
C5 C3 H7 127.655 C5 C4 H8 123.211

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