National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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
rSeH 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
C-Se 1
H-Se 1
H-C 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

Calculated geometries for CH3SeH (Methane selenol).
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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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