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	hartrees
Energy at 0K	-795.670918
Energy at 298.15K	-795.671864
HF Energy	-795.670918
Nuclear repulsion energy	77.738400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2811	2559	1.00
2	A'	996	907	1.75
3	A'	590	537	10.49

Atom	x (Å)	y (Å)
S1	0.040	1.032
S2	0.040	-0.957
H3	-1.271	-1.203

	S1	S2	H3
S1		1.9887	2.5911
S2	1.9887		1.3334
H3	2.5911	1.3334

Number	Element	Mulliken
1	S	-0.091
2	S	-0.090
3	H	0.181

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

using model chemistry: HF/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
	-0.942	-0.808	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	5.244	0.306	0.000
y	0.306	8.467	0.000
z	0.000	0.000	4.820

<r²>	51.248
(<r²>)^1/2	7.159

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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