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

MP3=FULL/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4806   0.0000 0.4806 0.0000
C2 0.0000 1.4526 -0.8307   1.4526 -0.8307 0.0000
C3 0.0000 -1.4526 -0.8307   -1.4526 -0.8307 0.0000
H4 0.0000 2.4001 -0.2754   2.4001 -0.2754 0.0000
H5 0.0000 -2.4001 -0.2754   -2.4001 -0.2754 0.0000
H6 0.9021 1.3977 -1.4551   1.3977 -1.4551 0.9021
H7 -0.9021 1.3977 -1.4551   1.3977 -1.4551 -0.9021
H8 -0.9021 -1.3977 -1.4551   -1.3977 -1.4551 -0.9021
H9 0.9021 -1.3977 -1.4551   -1.3977 -1.4551 0.9021
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9569 1.9569 2.5164 2.5164 2.5523 2.5523 2.5523 2.5523
C2 1.9569 2.9051 1.0983 3.8925 1.0984 1.0984 3.0541 3.0541
C3 1.9569 2.9051 3.8925 1.0983 3.0541 3.0541 1.0984 1.0984
H4 2.5164 1.0983 3.8925 4.8003 1.7917 1.7917 4.0779 4.0779
H5 2.5164 3.8925 1.0983 4.8003 4.0779 4.0779 1.7917 1.7917
H6 2.5523 1.0984 3.0541 1.7917 4.0779 1.8042 3.3271 2.7954
H7 2.5523 1.0984 3.0541 1.7917 4.0779 1.8042 2.7954 3.3271
H8 2.5523 3.0541 1.0984 4.0779 1.7917 3.3271 2.7954 1.8042
H9 2.5523 3.0541 1.0984 4.0779 1.7917 2.7954 3.3271 1.8042
Maximum atom distance is 4.8003Å 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 95.851
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.552 Se1 C2 H6 110.109
Se1 C2 H7 110.109 Se1 C3 H5 107.552
Se1 C3 H8 110.109 Se1 C3 H9 110.109
H4 C2 H6 109.299 H4 C2 H7 109.299
H5 C3 H8 109.299 H5 C3 H9 109.299
H6 C2 H7 110.417 H8 C3 H9 110.417

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