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Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

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

PBE1PBE/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 0.4742   0.0000 0.4742 0.0000
C2 0.0000 1.4548 -0.8201   1.4548 -0.8201 0.0000
C3 0.0000 -1.4548 -0.8201   -1.4548 -0.8201 0.0000
H4 0.0000 2.3882 -0.2567   2.3882 -0.2567 0.0000
H5 0.0000 -2.3882 -0.2567   -2.3882 -0.2567 0.0000
H6 0.8945 1.4144 -1.4423   1.4144 -1.4423 0.8945
H7 -0.8945 1.4144 -1.4423   1.4144 -1.4423 -0.8945
H8 -0.8945 -1.4144 -1.4423   -1.4144 -1.4423 -0.8945
H9 0.8945 -1.4144 -1.4423   -1.4144 -1.4423 0.8945
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9472 1.9472 2.4976 2.4976 2.5443 2.5443 2.5443 2.5443
C2 1.9472 2.9096 1.0903 3.8841 1.0904 1.0904 3.0691 3.0691
C3 1.9472 2.9096 3.8841 1.0903 3.0691 3.0691 1.0904 1.0904
H4 2.4976 1.0903 3.8841 4.7764 1.7760 1.7760 4.0824 4.0824
H5 2.4976 3.8841 1.0903 4.7764 4.0824 4.0824 1.7760 1.7760
H6 2.5443 1.0904 3.0691 1.7760 4.0824 1.7889 3.3470 2.8288
H7 2.5443 1.0904 3.0691 1.7760 4.0824 1.7889 2.8288 3.3470
H8 2.5443 3.0691 1.0904 4.0824 1.7760 3.3470 2.8288 1.7889
H9 2.5443 3.0691 1.0904 4.0824 1.7760 2.8288 3.3470 1.7889
Maximum atom distance is 4.7764Å 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 96.683
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.228 Se1 C2 H6 110.589
Se1 C2 H7 110.589 Se1 C3 H5 107.228
Se1 C3 H8 110.589 Se1 C3 H9 110.589
H4 C2 H6 109.062 H4 C2 H7 109.062
H5 C3 H8 109.062 H5 C3 H9 109.062
H6 C2 H7 110.237 H8 C3 H9 110.237

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