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	hartrees
Energy at 0K	-792.933253
Energy at 298.15K	-792.934044
HF Energy	-792.933253
Nuclear repulsion energy	71.509808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2452	2351	11.99
2	A'	779	747	0.97
3	A'	459	440	10.63

Atom	x (Å)	y (Å)
S1	0.041	1.128
S2	0.041	-1.048
H3	-1.313	-1.266

	S1	S2	H3
S1		2.1760	2.7495
S2	2.1760		1.3710
H3	2.7495	1.3710

Number	Element	Mulliken
1	S	-0.038
2	S	-0.081
3	H	0.119

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

using model chemistry: M06-2X/3-21G

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
	-1.464	-0.838	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	2.847	0.567	0.000
y	0.567	8.559	0.000
z	0.000	0.000	1.649

<r²>	58.219
(<r²>)^1/2	7.630

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

using model chemistry: M06-2X/3-21G

States and conformations

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