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	hartrees
Energy at 0K	-797.045688
Energy at 298.15K	-797.046615
HF Energy	-797.045688
Nuclear repulsion energy	77.903174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2549	2549	10.48
2	A'	911	911	1.86
3	A'	585	585	0.15

Atom	x (Å)	y (Å)
S1	0.040	1.028
S2	0.040	-0.951
H3	-1.287	-1.234

	S1	S2	H3
S1		1.9796	2.6228
S2	1.9796		1.3567
H3	2.6228	1.3567

Number	Element	Mulliken
1	S	-0.137
2	S	0.017
3	H	0.120

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

using model chemistry: B3LYP/cc-pCVTZ

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
	-0.892	-1.264	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	4.282	0.433	0.000
y	0.433	8.129	0.000
z	0.000	0.000	3.462

<r²>	50.823
(<r²>)^1/2	7.129

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

using model chemistry: B3LYP/cc-pCVTZ

States and conformations

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