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	hartrees
Energy at 0K	-787.887285
Energy at 298.15K	-787.888226
HF Energy	-787.887285
Nuclear repulsion energy	76.334364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2913	2572	39.26
2	A'	1029	908	6.94
3	A'	676	597	5.99

Atom	x (Å)	y (Å)
S1	0.041	1.049
S2	0.041	-0.975
H3	-1.312	-1.190

	S1	S2	H3
S1		2.0245	2.6164
S2	2.0245		1.3695
H3	2.6164	1.3695

Number	Element	Mulliken
1	S	-0.051
2	S	0.055
3	H	-0.004

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

using model chemistry: HSEh1PBE/STO-3G

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
	-0.832	-0.634	0.000	1.046
CHELPG
AIM
ESP

	x	y	z
x	1.310	0.523	0.000
y	0.523	3.919	0.000
z	0.000	0.000	0.689

<r²>	50.025
(<r²>)^1/2	7.073

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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