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	hartrees
Energy at 0K	-796.659844
Energy at 298.15K	-796.660758
HF Energy	-796.659844
Nuclear repulsion energy	77.497837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2459	2442	16.52
2	A'	872	866	2.76
3	A'	584	580	0.35

Atom	x (Å)	y (Å)
S1	0.041	1.033
S2	0.041	-0.955
H3	-1.302	-1.244

	S1	S2	H3
S1		1.9884	2.6434
S2	1.9884		1.3733
H3	2.6434	1.3733

Number	Element	Mulliken
1	S	-0.147
2	S	0.038
3	H	0.108

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

using model chemistry: PBEPBE/cc-pVTZ

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
	-0.902	-1.322	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	4.329	0.465	0.000
y	0.465	8.191	0.000
z	0.000	0.000	3.434

<r²>	51.134
(<r²>)^1/2	7.151

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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