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	hartrees
Energy at 0K	-796.652816
Energy at 298.15K	-796.653735
HF Energy	-796.652816
Nuclear repulsion energy	77.970895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2456	2426	18.23
2	A'	882	871	2.98
3	A'	590	583	0.55

Atom	x (Å)	y (Å)
S1	0.041	1.030
S2	0.041	-0.953
H3	-1.297	-1.232

	S1	S2	H3
S1		1.9826	2.6280
S2	1.9826		1.3668
H3	2.6280	1.3668

Number	Element	Mulliken
1	S	-0.147
2	S	0.029
3	H	0.117

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

using model chemistry: PBEPBE/Def2TZVPP

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
	-0.892	-1.313	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	4.272	0.450	0.000
y	0.450	8.110	0.000
z	0.000	0.000	3.378

<r²>	50.666
(<r²>)^1/2	7.118

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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