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	hartrees
Energy at 0K	-794.927150
Energy at 298.15K	-794.928080
HF Energy	-794.927150
Nuclear repulsion energy	78.336837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2454	2428	12.14
2	A'	870	860	2.82
3	A'	610	604	0.92

Atom	x (Å)	y (Å)
S1	0.041	1.021
S2	0.041	-0.944
H3	-1.302	-1.237

	S1	S2	H3
S1		1.9646	2.6275
S2	1.9646		1.3746
H3	2.6275	1.3746

Number	Element	Mulliken
1	S	-0.155
2	S	0.032
3	H	0.123

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

using model chemistry: LSDA/cc-pVTZ

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
	-0.958	-1.389	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	4.326	0.478	0.000
y	0.478	8.041	0.000
z	0.000	0.000	3.397

<r²>	50.399
(<r²>)^1/2	7.099

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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