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	hartrees
Energy at 0K	-796.905238
Energy at 298.15K	-796.906152
HF Energy	-796.905238
Nuclear repulsion energy	77.341380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2584	2489	9.58
2	A'	904	871	3.99
3	A'	572	551	1.28

Atom	x (Å)	y (Å)
S1	0.040	1.036
S2	0.040	-0.959
H3	-1.290	-1.241

	S1	S2	H3
S1		1.9950	2.6375
S2	1.9950		1.3595
H3	2.6375	1.3595

Number	Element	Mulliken
1	S	-0.145
2	S	0.038
3	H	0.107

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

using model chemistry: B3PW91/6-311G**

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
	-1.154	-1.479	0.000	1.876
CHELPG
AIM
ESP

	x	y	z
x	3.519	0.391	0.000
y	0.391	8.002	0.000
z	0.000	0.000	2.458

<r²>	51.716
(<r²>)^1/2	7.191

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

using model chemistry: B3PW91/6-311G**

States and conformations

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