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	hartrees
Energy at 0K	-797.011624
Energy at 298.15K	-797.012501
HF Energy	-797.011624
Nuclear repulsion energy	76.635682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2499	2463	21.95
2	A'	879	866	5.69
3	A'	526	518	0.24

Atom	x (Å)	y (Å)
S1	0.040	1.046
S2	0.040	-0.968
H3	-1.296	-1.255

	S1	S2	H3
S1		2.0141	2.6614
S2	2.0141		1.3667
H3	2.6614	1.3667

Number	Element	Mulliken
1	S	-0.151
2	S	0.049
3	H	0.102

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

using model chemistry: B97D3/6-311G**

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
	-1.114	-1.528	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	3.612	0.402	0.000
y	0.402	8.182	0.000
z	0.000	0.000	2.478

<r²>	52.370
(<r²>)^1/2	7.237

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

using model chemistry: B97D3/6-311G**

States and conformations

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