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	hartrees
Energy at 0K	-796.976483
Energy at 298.15K	-796.977428
HF Energy	-796.976483
Nuclear repulsion energy	78.380925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2611	2493	6.32
2	A'	922	880	2.83
3	A'	618	590	0.41

Atom	x (Å)	y (Å)
S1	0.040	1.022
S2	0.040	-0.945
H3	-1.285	-1.227

	S1	S2	H3
S1		1.9665	2.6097
S2	1.9665		1.3550
H3	2.6097	1.3550

Number	Element	Mulliken
1	S	-0.126
2	S	-0.065
3	H	0.191

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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
	-0.974	-1.258	0.000	1.591
CHELPG
AIM
ESP

	x	y	z
x	4.052	0.408	0.000
y	0.408	7.780	0.000
z	0.000	0.000	3.382

<r²>	50.236
(<r²>)^1/2	7.088

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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