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

HF/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 0.0000 0.0000 0.4685   0.0000 0.4685 0.0000
C2 0.0000 1.4719 -0.8113   1.4719 -0.8113 0.0000
C3 0.0000 -1.4719 -0.8113   -1.4719 -0.8113 0.0000
H4 0.0000 2.3898 -0.2410   2.3898 -0.2410 0.0000
H5 0.0000 -2.3898 -0.2410   -2.3898 -0.2410 0.0000
H6 0.8866 1.4341 -1.4274   1.4341 -1.4274 0.8866
H7 -0.8866 1.4341 -1.4274   1.4341 -1.4274 -0.8866
H8 -0.8866 -1.4341 -1.4274   -1.4341 -1.4274 -0.8866
H9 0.8866 -1.4341 -1.4274   -1.4341 -1.4274 0.8866
Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se1 1.9505 1.9505 2.4928 2.4928 2.5371 2.5371 2.5371 2.5371
C2 1.9505 2.9438 1.0806 3.9036 1.0803 1.0803 3.1001 3.1001
C3 1.9505 2.9438 3.9036 1.0806 3.1001 3.1001 1.0803 1.0803
H4 2.4928 1.0806 3.9036 4.7795 1.7626 1.7626 4.1007 4.1007
H5 2.4928 3.9036 1.0806 4.7795 4.1007 4.1007 1.7626 1.7626
H6 2.5371 1.0803 3.1001 1.7626 4.1007 1.7731 3.3721 2.8683
H7 2.5371 1.0803 3.1001 1.7626 4.1007 1.7731 2.8683 3.3721
H8 2.5371 3.1001 1.0803 4.1007 1.7626 3.3721 2.8683 1.7731
H9 2.5371 3.1001 1.0803 4.1007 1.7626 2.8683 3.3721 1.7731
Maximum atom distance is 4.7795Å 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 97.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 107.136 Se1 C2 H6 110.353
Se1 C2 H7 110.353 Se1 C3 H5 107.136
Se1 C3 H8 110.353 Se1 C3 H9 110.353
H4 C2 H6 109.311 H4 C2 H7 109.311
H5 C3 H8 109.311 H5 C3 H9 109.311
H6 C2 H7 110.311 H8 C3 H9 110.311

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