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Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

1910171554
InChI=1S/C2H6Se/c1-3-2/h1-2H3 INChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N

B3LYP/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4749   0.4749 0.0000 0.0000
C2 0.0000 1.4711 -0.8222   -0.8222 0.0000 1.4711
C3 0.0000 -1.4711 -0.8222   -0.8222 0.0000 -1.4711
H4 0.0000 2.4008 -0.2490   -0.2490 0.0000 2.4008
H5 0.0000 -2.4008 -0.2490   -0.2490 0.0000 -2.4008
H6 0.8955 1.4313 -1.4460   -1.4460 0.8955 1.4313
H7 -0.8955 1.4313 -1.4460   -1.4460 -0.8955 1.4313
H8 -0.8955 -1.4313 -1.4460   -1.4460 -0.8955 -1.4313
H9 0.8955 -1.4313 -1.4460   -1.4460 0.8955 -1.4313
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9613 1.9613 2.5076 2.5076 2.5575 2.5575 2.5575 2.5575
C2 1.9613 2.9422 1.0922 3.9141 1.0921 1.0921 3.1008 3.1008
C3 1.9613 2.9422 3.9141 1.0922 3.1008 3.1008 1.0921 1.0921
H4 2.5076 1.0922 3.9141 4.8017 1.7818 1.7818 4.1134 4.1134
H5 2.5076 3.9141 1.0922 4.8017 4.1134 4.1134 1.7818 1.7818
H6 2.5575 1.0921 3.1008 1.7818 4.1134 1.7910 3.3767 2.8626
H7 2.5575 1.0921 3.1008 1.7818 4.1134 1.7910 2.8626 3.3767
H8 2.5575 3.1008 1.0921 4.1134 1.7818 3.3767 2.8626 1.7910
H9 2.5575 3.1008 1.0921 4.1134 1.7818 2.8626 3.3767 1.7910
Maximum atom distance is 4.8017Å between atoms H4 and H5.
picture of dimethylselenide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Se1 C3 97.193
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 106.945 Se1 C2 H6 110.516
Se1 C2 H7 110.516 Se1 C3 H5 106.945
Se1 C3 H8 110.516 Se1 C3 H9 110.516
H4 C2 H6 109.317 H4 C2 H7 109.317
H5 C3 H8 109.317 H5 C3 H9 109.317
H6 C2 H7 110.162 H8 C3 H9 110.162

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