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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

MP3=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 0.9126   0.9126 0.0000 0.0000
C2 0.0000 1.2872 -0.4408   -0.4408 1.2872 0.0000
C3 0.0000 -1.2872 -0.4408   -0.4408 -1.2872 0.0000
C4 0.0000 0.7201 -1.6792   -1.6792 0.7201 0.0000
C5 0.0000 -0.7201 -1.6792   -1.6792 -0.7201 0.0000
H6 0.0000 2.3416 -0.2035   -0.2035 2.3416 0.0000
H7 0.0000 -2.3416 -0.2035   -0.2035 -2.3416 0.0000
H8 0.0000 1.3074 -2.5907   -2.5907 1.3074 0.0000
H9 0.0000 -1.3074 -2.5907   -2.5907 -1.3074 0.0000
Atom - Atom Distances (Å)
  Se1 C2 C3 C4 C5 H6 H7 H8 H9
Se1 1.8678 1.8678 2.6900 2.6900 2.5940 2.5940 3.7393 3.7393
C2 1.8678 2.5744 1.3621 2.3586 1.0807 3.6365 2.1500 3.3696
C3 1.8678 2.5744 2.3586 1.3621 3.6365 1.0807 3.3696 2.1500
C4 2.6900 1.3621 2.3586 1.4401 2.1925 3.3987 1.0843 2.2229
C5 2.6900 2.3586 1.3621 1.4401 3.3987 2.1925 2.2229 1.0843
H6 2.5940 1.0807 3.6365 2.1925 3.3987 4.6832 2.6016 4.3605
H7 2.5940 3.6365 1.0807 3.3987 2.1925 4.6832 4.3605 2.6016
H8 3.7393 2.1500 3.3696 1.0843 2.2229 2.6016 4.3605 2.6148
H9 3.7393 3.3696 2.1500 2.2229 1.0843 4.3605 2.6016 2.6148
Maximum atom distance is 4.6832Å 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 111.830 Se1 C3 C5 111.830
C2 Se1 C3 87.130 C2 C4 C5 114.605
C3 C5 C4 114.605
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H6 120.882 Se1 C3 H7 120.882
C2 C4 H8 122.596 C3 C5 H9 122.596
C4 C2 H6 127.289 C4 C5 H9 122.799
C5 C3 H7 127.289 C5 C4 H8 122.799

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