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	hartrees
Energy at 0K	-796.674274
Energy at 298.15K	-796.675207
HF Energy	-796.674274
Nuclear repulsion energy	77.682660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2614	2486	27.17
2	A'	935	889	6.24
3	A'	601	572	1.48

Atom	x (Å)	y (Å)
S1	0.040	1.032
S2	0.040	-0.954
H3	-1.286	-1.249

	S1	S2	H3
S1		1.9852	2.6378
S2	1.9852		1.3583
H3	2.6378	1.3583

Number	Element	Mulliken
1	S	-0.106
2	S	-0.027
3	H	0.133

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

using model chemistry: HSEh1PBE/6-31G*

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
	-1.150	-1.345	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	3.335	0.491	0.000
y	0.491	7.614	0.000
z	0.000	0.000	2.464

<r²>	51.194
(<r²>)^1/2	7.155

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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