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	hartrees
Energy at 0K	-796.624237
Energy at 298.15K	-796.625142
HF Energy	-796.624237
Nuclear repulsion energy	76.741090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2438	2424	25.87
2	A'	864	859	3.86
3	A'	575	572	0.50

Atom	x (Å)	y (Å)
S1	0.041	1.043
S2	0.041	-0.965
H3	-1.315	-1.257

	S1	S2	H3
S1		2.0080	2.6703
S2	2.0080		1.3868
H3	2.6703	1.3868

Number	Element	Mulliken
1	S	-0.137
2	S	0.023
3	H	0.114

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

using model chemistry: PBEPBE/cc-pVDZ

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
	-0.995	-1.371	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	3.503	0.578	0.000
y	0.578	7.497	0.000
z	0.000	0.000	2.370

<r²>	51.738
(<r²>)^1/2	7.193

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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