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	hartrees
Energy at 0K	-796.693325
Energy at 298.15K	-796.694255
HF Energy	-796.693325
Nuclear repulsion energy	77.498710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2597	2492	9.37
2	A'	911	874	2.34
3	A'	594	570	1.62

Atom	x (Å)	y (Å)
S1	0.040	1.034
S2	0.040	-0.957
H3	-1.292	-1.230

	S1	S2	H3
S1		1.9906	2.6274
S2	1.9906		1.3606
H3	2.6274	1.3606

Number	Element	Mulliken
1	S	-0.131
2	S	0.009
3	H	0.122

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

using model chemistry: PBE1PBE/TZVP

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
	-1.125	-1.386	0.000	1.785
CHELPG
AIM
ESP

	x	y	z
x	3.437	0.446	0.000
y	0.446	7.755	0.000
z	0.000	0.000	2.455

<r²>	51.264
(<r²>)^1/2	7.160

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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