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	hartrees
Energy at 0K	-794.946511
Energy at 298.15K	-794.947449
HF Energy	-794.946511
Nuclear repulsion energy	78.780260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2450	2450	13.05
2	A'	878	878	3.35
3	A'	618	618	1.40

Atom	x (Å)	y (Å)
S1	0.041	1.015
S2	0.041	-0.937
H3	-1.299	-1.240

	S1	S2	H3
S1		1.9524	2.6228
S2	1.9524		1.3730
H3	2.6228	1.3730

Number	Element	Mulliken
1	S	-0.151
2	S	0.011
3	H	0.140

All results from a given calculation for HS₂ (Thiosulfeno radical)

using model chemistry: LSDA/cc-pCVTZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.935	-1.358	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	4.373	0.488	0.000
y	0.488	8.001	0.000
z	0.000	0.000	3.468

<r²>	49.975
(<r²>)^1/2	7.069

All results from a given calculation for HS2 (Thiosulfeno radical)

using model chemistry: LSDA/cc-pCVTZ

States and conformations

All results from a given calculation for HS₂ (Thiosulfeno radical)