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	hartrees
Energy at 0K	-2438.081001
Energy at 298.15K	-2438.083022
HF Energy	-2437.762078
Nuclear repulsion energy	99.540152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3191	3097
2	A'	3092	3002
3	A'	2376	2306
4	A'	1530	1485
5	A'	1366	1326
6	A'	1030	999
7	A'	739	717
8	A'	584	567
9	A"	3201	3108
10	A"	1522	1477
11	A"	933	905
12	A"	217	211

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.424	0.000
C2	-0.032	1.544	0.000
H3	1.457	-0.549	0.000
H4	-1.083	1.848	0.000
H5	0.456	1.919	0.901
H6	0.456	1.919	-0.901

	Se1	C2	H3	H4	H5	H6
Se1		1.9674	1.4943	2.5023	2.5575	2.5575
C2	1.9674		2.5686	1.0935	1.0919	1.0919
H3	1.4943	2.5686		3.4919	2.8120	2.8120
H4	2.5023	1.0935	3.4919		1.7851	1.7851
H5	2.5575	1.0919	2.8120	1.7851		1.8028
H6	2.5575	1.0919	2.8120	1.7851	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.124	Se1	C2	H5	110.118
Se1	C2	H6	110.118	C2	Se1	H3	94.820
H4	C2	H5	109.533	H4	C2	H6	109.533
H5	C2	H6	111.279

All results from a given calculation for CH₃SeH (Methane selenol)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Se	-0.154
2	C	-0.564
3	H	0.118
4	H	0.197
5	H	0.202
6	H	0.202

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3SeH (Methane selenol)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃SeH (Methane selenol)