return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

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

LSDA/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4648   0.0000 0.4648 0.0000
C2 0.0000 1.4240 -0.8003   1.4240 -0.8003 0.0000
C3 0.0000 -1.4240 -0.8003   -1.4240 -0.8003 0.0000
H4 0.0000 2.3674 -0.2350   2.3674 -0.2350 0.0000
H5 0.0000 -2.3674 -0.2350   -2.3674 -0.2350 0.0000
H6 0.9006 1.3947 -1.4324   1.3947 -1.4324 0.9006
H7 -0.9006 1.3947 -1.4324   1.3947 -1.4324 -0.9006
H8 -0.9006 -1.3947 -1.4324   -1.3947 -1.4324 -0.9006
H9 0.9006 -1.3947 -1.4324   -1.3947 -1.4324 0.9006
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9048 1.9048 2.4686 2.4686 2.5210 2.5210 2.5210 2.5210
C2 1.9048 2.8479 1.0999 3.8333 1.1007 1.1007 3.0258 3.0258
C3 1.9048 2.8479 3.8333 1.0999 3.0258 3.0258 1.1007 1.1007
H4 2.4686 1.0999 3.8333 4.7348 1.7864 1.7864 4.0495 4.0495
H5 2.4686 3.8333 1.0999 4.7348 4.0495 4.0495 1.7864 1.7864
H6 2.5210 1.1007 3.0258 1.7864 4.0495 1.8012 3.3204 2.7893
H7 2.5210 1.1007 3.0258 1.7864 4.0495 1.8012 2.7893 3.3204
H8 2.5210 3.0258 1.1007 4.0495 1.7864 3.3204 2.7893 1.8012
H9 2.5210 3.0258 1.1007 4.0495 1.7864 2.7893 3.3204 1.8012
Maximum atom distance is 4.7348Å 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 96.761
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.449 Se1 C2 H6 111.195
Se1 C2 H7 111.195 Se1 C3 H5 107.449
Se1 C3 H8 111.195 Se1 C3 H9 111.195
H4 C2 H6 108.543 H4 C2 H7 108.543
H5 C3 H8 108.543 H5 C3 H9 108.543
H6 C2 H7 109.814 H8 C3 H9 109.814

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