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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 0.9399   0.9399 0.0000 0.0000
C2 0.0000 1.3172 -0.4715   -0.4715 1.3172 0.0000
C3 0.0000 -1.3172 -0.4715   -0.4715 -1.3172 0.0000
C4 0.0000 0.7237 -1.7125   -1.7125 0.7237 0.0000
C5 0.0000 -0.7237 -1.7125   -1.7125 -0.7237 0.0000
H6 0.0000 2.3784 -0.2395   -0.2395 2.3784 0.0000
H7 0.0000 -2.3784 -0.2395   -0.2395 -2.3784 0.0000
H8 0.0000 1.3068 -2.6353   -2.6353 1.3068 0.0000
H9 0.0000 -1.3068 -2.6353   -2.6353 -1.3068 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.9306 1.9306 2.7493 2.7493 2.6548 2.6548 3.8066 3.8066
C2 1.9306 2.6344 1.3755 2.3885 1.0863 3.7029 2.1638 3.4011
C3 1.9306 2.6344 2.3885 1.3755 3.7029 1.0863 3.4011 2.1638
C4 2.7493 1.3755 2.3885 1.4474 2.2153 3.4340 1.0916 2.2304
C5 2.7493 2.3885 1.3755 1.4474 3.4340 2.2153 2.2304 1.0916
H6 2.6548 1.0863 3.7029 2.2153 3.4340 4.7569 2.6245 4.3955
H7 2.6548 3.7029 1.0863 3.4340 2.2153 4.7569 4.3955 2.6245
H8 3.8066 2.1638 3.4011 1.0916 2.2304 2.6245 4.3955 2.6136
H9 3.8066 3.4011 2.1638 2.2304 1.0916 4.3955 2.6245 2.6136
Maximum atom distance is 4.7569Å 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 111.418 Se1 C3 C5 111.418
C2 Se1 C3 86.043 C2 C4 C5 115.560
C3 C5 C4 115.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.691 Se1 C3 H7 120.691
C2 C4 H8 122.153 C3 C5 H9 122.153
C4 C2 H6 127.891 C4 C5 H9 122.286
C5 C3 H7 127.891 C5 C4 H8 122.286

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