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Geometry for CH3SeCH3 (dimethylselenide) 1A1 C2V

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

mPW1PW91/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4823   0.4823 0.0000 0.0000
C2 0.0000 1.4721 -0.8374   -0.8374 0.0000 1.4721
C3 0.0000 -1.4721 -0.8374   -0.8374 0.0000 -1.4721
H4 0.0000 2.4051 -0.2742   -0.2742 0.0000 2.4051
H5 0.0000 -2.4051 -0.2742   -0.2742 0.0000 -2.4051
H6 0.8986 1.4156 -1.4500   -1.4500 0.8986 1.4156
H7 -0.8986 1.4156 -1.4500   -1.4500 -0.8986 1.4156
H8 -0.8986 -1.4156 -1.4500   -1.4500 -0.8986 -1.4156
H9 0.8986 -1.4156 -1.4500   -1.4500 0.8986 -1.4156
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9770 1.9770 2.5212 2.5212 2.5583 2.5583 2.5583 2.5583
C2 1.9770 2.9443 1.0897 3.9179 1.0891 1.0891 3.0857 3.0857
C3 1.9770 2.9443 3.9179 1.0897 3.0857 3.0857 1.0891 1.0891
H4 2.5212 1.0897 3.9179 4.8101 1.7802 1.7802 4.0972 4.0972
H5 2.5212 3.9179 1.0897 4.8101 4.0972 4.0972 1.7802 1.7802
H6 2.5583 1.0891 3.0857 1.7802 4.0972 1.7973 3.3535 2.8312
H7 2.5583 1.0891 3.0857 1.7802 4.0972 1.7973 2.8312 3.3535
H8 2.5583 3.0857 1.0891 4.0972 1.7802 3.3535 2.8312 1.7973
H9 2.5583 3.0857 1.0891 4.0972 1.7802 2.8312 3.3535 1.7973
Maximum atom distance is 4.8101Å 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 96.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.009 Se1 C2 H6 109.682
Se1 C2 H7 109.682 Se1 C3 H5 107.009
Se1 C3 H8 109.682 Se1 C3 H9 109.682
H4 C2 H6 109.582 H4 C2 H7 109.582
H5 C3 H8 109.582 H5 C3 H9 109.582
H6 C2 H7 111.209 H8 C3 H9 111.209

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