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Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

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

B3PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4724   0.0000 0.4724 0.0000
C2 0.0000 1.4671 -0.8185   1.4671 -0.8185 0.0000
C3 0.0000 -1.4671 -0.8185   -1.4671 -0.8185 0.0000
H4 0.0000 2.3928 -0.2421   2.3928 -0.2421 0.0000
H5 0.0000 -2.3928 -0.2421   -2.3928 -0.2421 0.0000
H6 0.8961 1.4287 -1.4386   1.4287 -1.4386 0.8961
H7 -0.8961 1.4287 -1.4386   1.4287 -1.4386 -0.8961
H8 -0.8961 -1.4287 -1.4386   -1.4287 -1.4386 -0.8961
H9 0.8961 -1.4287 -1.4386   -1.4287 -1.4386 0.8961
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9542 1.9542 2.4972 2.4972 2.5487 2.5487 2.5487 2.5487
C2 1.9542 2.9341 1.0905 3.9026 1.0904 1.0904 3.0940 3.0940
C3 1.9542 2.9341 3.9026 1.0905 3.0940 3.0940 1.0904 1.0904
H4 2.4972 1.0905 3.9026 4.7855 1.7787 1.7787 4.1034 4.1034
H5 2.4972 3.9026 1.0905 4.7855 4.1034 4.1034 1.7787 1.7787
H6 2.5487 1.0904 3.0940 1.7787 4.1034 1.7922 3.3730 2.8575
H7 2.5487 1.0904 3.0940 1.7787 4.1034 1.7922 2.8575 3.3730
H8 2.5487 3.0940 1.0904 4.1034 1.7787 3.3730 2.8575 1.7922
H9 2.5487 3.0940 1.0904 4.1034 1.7787 2.8575 3.3730 1.7922
Maximum atom distance is 4.7855Å 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 97.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 106.745 Se1 C2 H6 110.442
Se1 C2 H7 110.442 Se1 C3 H5 106.745
Se1 C3 H8 110.442 Se1 C3 H9 110.442
H4 C2 H6 109.294 H4 C2 H7 109.294
H5 C3 H8 109.294 H5 C3 H9 109.294
H6 C2 H7 110.536 H8 C3 H9 110.536

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