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	hartrees
Energy at 0K	-796.873105
Energy at 298.15K	-796.874032
HF Energy	-796.873105
Nuclear repulsion energy	77.699710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2627	2497	9.62
2	A'	917	872	3.82
3	A'	595	565	4.25

Atom	x (Å)	y (Å)
S1	0.040	1.032
S2	0.040	-0.955
H3	-1.283	-1.233

	S1	S2	H3
S1		1.9861	2.6225
S2	1.9861		1.3522
H3	2.6225	1.3522

Number	Element	Mulliken
1	S	-0.106
2	S	0.009
3	H	0.097

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

using model chemistry: M06-2X/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
	-1.134	-1.341	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	3.412	0.502	0.000
y	0.502	7.750	0.000
z	0.000	0.000	2.520

<r²>	51.209
(<r²>)^1/2	7.156

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

using model chemistry: M06-2X/6-31G**

States and conformations

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