Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment
Barrier to Internal Rotation	4.2		kJ mol-1	1973Tho:70

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment

Calculated vibrational frequencies for CH₃SeH (Methane selenol).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
3.12640	0.31156	0.29962	1973Tho:70

Calculated rotational constants for CH₃SeH (Methane selenol).

Product of moments of inertia
16414.61	amu3Å6		7.51620367190625E-116	gm3 cm6

Geometric Data

Point Group C_s

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
			Atom 1	Atom 2	Atom 3	Atom 4
rHSe	1.473	0.020	1	3			1976Hellwege(II/7)	r0
rCSe	1.959	0.010	1	2			1976Hellwege(II/7)
rCH	1.088	0.010	2	4			1976Hellwege(II/7)
aHSeC	95.45	2	2	1	3		1976Hellwege(II/7)
aHCH	110	1	4	2	5		1976Hellwege(II/7)	methyl tilt = 1.5

Cartesians

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
Distances in Å

	Se1	C2	H3	H4	H5	H6
Se1		1.9590	1.4730	2.5106	2.5420	2.5420
C2	1.9590		2.5604	1.0880	1.0880	1.0880
H3	1.4730	2.5604		3.4865	2.7931	2.7931
H4	2.5106	1.0880	3.4865		1.7818	1.7818
H5	2.5420	1.0880	2.7931	1.7818		1.7818
H6	2.5420	1.0880	2.7931	1.7818	1.7818

Calculated geometries for CH₃SeH (Methane selenol).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Se1	C2	H4	107.500		Se1	C2	H5	109.745
Se1	C2	H6	109.745		C2	Se1	H3	95.450
H4	C2	H5	109.938		H4	C2	H6	109.938
H5	C2	H6	109.938

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

Connectivity

Atom 1	Atom 2
Se1	C2
Se1	H3
C2	H4
C2	H5
C2	H6

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1		1A'

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
1.291	1973Tho:70	x=a y=b

Calculated electric dipole moments for CH₃SeH (Methane selenol).
Electric quadrupole moment
Calculated electric quadrupole moments 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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