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	hartrees
Energy at 0K	-796.961427
Energy at 298.15K	-796.962367
HF Energy	-796.961427
Nuclear repulsion energy	78.294581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2622	2506	0.81
2	A'	900	860	0.81
3	A'	616	589	1.21

Atom	x (Å)	y (Å)
S1	0.040	1.023
S2	0.040	-0.947
H3	-1.284	-1.211

	S1	S2	H3
S1		1.9700	2.5971
S2	1.9700		1.3505
H3	2.5971	1.3505

Number	Element	Mulliken
1	S	-0.110
2	S	-0.104
3	H	0.214

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

using model chemistry: M06-2X/aug-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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.889	-1.230	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	5.503	0.357	0.000
y	0.357	9.028	0.000
z	0.000	0.000	4.980

<r²>	50.569
(<r²>)^1/2	7.111

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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