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Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

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

mPW1PW91/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 0.4727   0.0000 0.4727 0.0000
C2 0.0000 1.4604 -0.8178   1.4604 -0.8178 0.0000
C3 0.0000 -1.4604 -0.8178   -1.4604 -0.8178 0.0000
H4 0.0000 2.3945 -0.2465   2.3945 -0.2465 0.0000
H5 0.0000 -2.3945 -0.2465   -2.3945 -0.2465 0.0000
H6 0.8992 1.4201 -1.4416   1.4201 -1.4416 0.8992
H7 -0.8992 1.4201 -1.4416   1.4201 -1.4416 -0.8992
H8 -0.8992 -1.4201 -1.4416   -1.4201 -1.4416 -0.8992
H9 0.8992 -1.4201 -1.4416   -1.4201 -1.4416 0.8992
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9489 1.9489 2.5002 2.5002 2.5476 2.5476 2.5476 2.5476
C2 1.9489 2.9208 1.0950 3.8970 1.0951 1.0951 3.0814 3.0814
C3 1.9489 2.9208 3.8970 1.0950 3.0814 3.0814 1.0951 1.0951
H4 2.5002 1.0950 3.8970 4.7890 1.7851 1.7851 4.0974 4.0974
H5 2.5002 3.8970 1.0950 4.7890 4.0974 4.0974 1.7851 1.7851
H6 2.5476 1.0951 3.0814 1.7851 4.0974 1.7984 3.3617 2.8402
H7 2.5476 1.0951 3.0814 1.7851 4.0974 1.7984 2.8402 3.3617
H8 2.5476 3.0814 1.0951 4.0974 1.7851 3.3617 2.8402 1.7984
H9 2.5476 3.0814 1.0951 4.0974 1.7851 2.8402 3.3617 1.7984
Maximum atom distance is 4.7890Å 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 97.066
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.082 Se1 C2 H6 110.465
Se1 C2 H7 110.465 Se1 C3 H5 107.082
Se1 C3 H8 110.465 Se1 C3 H9 110.465
H4 C2 H6 109.183 H4 C2 H7 109.183
H5 C3 H8 109.183 H5 C3 H9 109.183
H6 C2 H7 110.387 H8 C3 H9 110.387

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