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	hartrees
Energy at 0K	-796.692576
Energy at 298.15K	-796.693497
HF Energy	-796.692576
Nuclear repulsion energy	77.531503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2611	2505	6.96
2	A'	910	873	3.62
3	A'	581	557	1.86

Atom	x (Å)	y (Å)
S1	0.040	1.034
S2	0.040	-0.956
H3	-1.288	-1.236

	S1	S2	H3
S1		1.9900	2.6300
S2	1.9900		1.3577
H3	2.6300	1.3577

Number	Element	Mulliken
1	S	-0.141
2	S	0.032
3	H	0.109

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

using model chemistry: PBE1PBE/6-311G**

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
	-1.174	-1.457	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	3.508	0.385	0.000
y	0.385	7.969	0.000
z	0.000	0.000	2.465

<r²>	51.582
(<r²>)^1/2	7.182

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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