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	hartrees
Energy at 0K	-796.970325
Energy at 298.15K	-796.971275
HF Energy	-796.970325
Nuclear repulsion energy	78.644853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2605	2605	1.77
2	A'	907	907	0.97
3	A'	626	626	1.13

Atom	x (Å)	y (Å)
S1	0.040	1.018
S2	0.040	-0.942
H3	-1.282	-1.213

	S1	S2	H3
S1		1.9604	2.5934
S2	1.9604		1.3491
H3	2.5934	1.3491

Number	Element	Mulliken
1	S	-0.136
2	S	0.008
3	H	0.128

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

using model chemistry: M06-2X/cc-pCVTZ

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
	-0.923	-1.261	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	4.280	0.398	0.000
y	0.398	8.139	0.000
z	0.000	0.000	3.500

<r²>	50.156
(<r²>)^1/2	7.082

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

using model chemistry: M06-2X/cc-pCVTZ

States and conformations

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