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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3SeH (Methane selenol)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
3.12640 0.31156 0.29962
Rotational Constants from 1973Tho:70
Calculated rotational constants for CH3SeH (Methane selenol).

Point Group Cs

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rHSe 1.473 1 3 1976Hellwege(II/7) r0
rCSe 1.959 1 2 1976Hellwege(II/7)
rCH 1.088 2 4 1976Hellwege(II/7)
aHSeC 95.45 2 1 3 1976Hellwege(II/7)
aHCH 110 4 2 5 1976Hellwege(II/7) methyl tilt = 1.5
picture of Methane selenol

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
CSe 1
HSe 1
HC 3

Atom x (Å) y (Å) z (Å)
Se1 0.0327 -0.4217 0.0000
C2 0.0327 1.5373 0.0000
H3 -1.4336 -0.5616 0.0000
H4 1.0703 1.8645 0.0000
H5 -0.4722 1.9049 0.8909
H6 -0.4722 1.9049 -0.8909

Atom - Atom Distances (Å)
  Se1 C2 H3 H4 H5 H6
Se11.95901.47302.51062.54202.5420
C21.95902.56041.08801.08801.0880
H31.47302.56043.48652.79312.7931
H42.51061.08803.48651.78181.7818
H52.54201.08802.79311.78181.7818
H62.54201.08802.79311.78181.7818

Calculated geometries for CH3SeH (Methane selenol).


References
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squib reference DOI
1973Tho:70 CH Thomas "Microwave spectrum, barrier to internal rotation, structure, and dipole moment of methane selenol" J. Chem. Phys. 59(1), 70, 1973 10.1063/1.1679859
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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