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	hartrees
Energy at 0K	-795.513219
Energy at 298.15K	-795.513953
HF Energy	-795.513219
Nuclear repulsion energy	70.061394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2668	2402	12.76
2	A'	889	800	1.61
3	A'	366	329	1.49

Atom	x (Å)	y (Å)
S1	0.041	1.155
S2	0.041	-1.076
H3	-1.298	-1.267

	S1	S2	H3
S1		2.2304	2.7666
S2	2.2304		1.3518
H3	2.7666	1.3518

Number	Element	Mulliken
1	S	0.015
2	S	-0.123
3	H	0.108

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

using model chemistry: HF/SDD

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
	-1.439	-0.229	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	2.792	0.538	0.000
y	0.538	8.101	0.000
z	0.000	0.000	1.584

<r²>	60.147
(<r²>)^1/2	7.755

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

using model chemistry: HF/SDD

States and conformations

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