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

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4818   0.4818 0.0000 0.0000
C2 0.0000 1.4743 -0.8355   -0.8355 0.0000 1.4743
C3 0.0000 -1.4743 -0.8355   -0.8355 0.0000 -1.4743
H4 0.0000 2.4072 -0.2666   -0.2666 0.0000 2.4072
H5 0.0000 -2.4072 -0.2666   -0.2666 0.0000 -2.4072
H6 0.8982 1.4230 -1.4556   -1.4556 0.8982 1.4230
H7 -0.8982 1.4230 -1.4556   -1.4556 -0.8982 1.4230
H8 -0.8982 -1.4230 -1.4556   -1.4556 -0.8982 -1.4230
H9 0.8982 -1.4230 -1.4556   -1.4556 0.8982 -1.4230
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9771 1.9771 2.5208 2.5208 2.5662 2.5662 2.5662 2.5662
C2 1.9771 2.9485 1.0927 3.9229 1.0926 1.0926 3.0961 3.0961
C3 1.9771 2.9485 3.9229 1.0927 3.0961 3.0961 1.0926 1.0926
H4 2.5208 1.0927 3.9229 4.8143 1.7857 1.7857 4.1098 4.1098
H5 2.5208 3.9229 1.0927 4.8143 4.1098 4.1098 1.7857 1.7857
H6 2.5662 1.0926 3.0961 1.7857 4.1098 1.7964 3.3656 2.8461
H7 2.5662 1.0926 3.0961 1.7857 4.1098 1.7964 2.8461 3.3656
H8 2.5662 3.0961 1.0926 4.1098 1.7857 3.3656 2.8461 1.7964
H9 2.5662 3.0961 1.0926 4.1098 1.7857 2.8461 3.3656 1.7964
Maximum atom distance is 4.8143Å 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 96.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 106.841 Se1 C2 H6 110.069
Se1 C2 H7 110.069 Se1 C3 H5 106.841
Se1 C3 H8 110.069 Se1 C3 H9 110.069
H4 C2 H6 109.603 H4 C2 H7 109.603
H5 C3 H8 109.603 H5 C3 H9 109.603
H6 C2 H7 110.580 H8 C3 H9 110.580

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