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Geometry for CH3SeH (Methane selenol) 1A' CS

1910171554
InChI=1S/CH4Se/c1-2/h2H,1H3 INChIKey=APKHDKJWSHYLEU-UHFFFAOYSA-N

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Se1 -0.0312 -0.4227 0.0000   -0.4222 -0.0377 0.0000
C2 -0.0312 1.5410 0.0000   1.5413 -0.0076 0.0000
H3 1.4250 -0.5692 0.0000   -0.5910 1.4161 0.0000
H4 -1.0811 1.8402 0.0000   1.8566 -1.0527 0.0000
H5 0.4529 1.9274 0.8970   1.9203 0.4824 0.8970
H6 0.4529 1.9274 -0.8970   1.9203 0.4824 -0.8970
Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se1 1.9637 1.4636 2.4946 2.5617 2.5617
C2 1.9637 2.5639 1.0916 1.0902 1.0902
H3 1.4636 2.5639 3.4765 2.8254 2.8254
H4 2.4946 1.0916 3.4765 1.7792 1.7792
H5 2.5617 1.0902 2.8254 1.7792 1.7941
H6 2.5617 1.0902 2.8254 1.7792 1.7941
Maximum atom distance is 3.4765Å between atoms H3 and H4.
picture of Methane selenol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Se1 C2 H4 105.909 Se1 C2 H5 110.763
Se1 C2 H6 110.763 C2 Se1 H3 95.744
H4 C2 H5 109.265 H4 C2 H6 109.265
H5 C2 H6 110.742

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