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	hartrees
Energy at 0K	-795.630692
Energy at 298.15K	-795.631625
HF Energy	-795.630692
Nuclear repulsion energy	77.001875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2808	2540	7.79
2	A'	1015	918	4.11
3	A'	569	515	13.80

Atom	x (Å)	y (Å)
S1	0.040	1.043
S2	0.040	-0.967
H3	-1.271	-1.209

	S1	S2	H3
S1		2.0099	2.6052
S2	2.0099		1.3330
H3	2.6052	1.3330

Number	Element	Mulliken
1	S	-0.060
2	S	-0.103
3	H	0.163

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

using model chemistry: HF/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
	-1.188	-0.803	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	3.329	0.336	0.000
y	0.336	7.177	0.000
z	0.000	0.000	2.410

<r²>	52.349
(<r²>)^1/2	7.235

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

using model chemistry: HF/6-311G*

States and conformations

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