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	hartrees
Energy at 0K	-792.933965
Energy at 298.15K	-792.934909
HF Energy	-792.933965
Nuclear repulsion energy	78.251877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2599	2495	19.87
2	A'	957	919	4.92
3	A'	607	583	1.21

Atom	x (Å)	y (Å)
S1	0.040	1.023
S2	0.040	-0.946
H3	-1.285	-1.244

	S1	S2	H3
S1		1.9692	2.6261
S2	1.9692		1.3583
H3	2.6261	1.3583

Number	Element	Mulliken
1	S	-0.102
2	S	-0.059
3	H	0.160

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

using model chemistry: PBE1PBE/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
	-1.150	-1.315	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	3.144	0.526	0.000
y	0.526	7.252	0.000
z	0.000	0.000	2.199

<r²>	50.742
(<r²>)^1/2	7.123

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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