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	hartrees
Energy at 0K	-796.729580
Energy at 298.15K	-796.730529
HF Energy	-796.729580
Nuclear repulsion energy	78.669417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2589	2589	7.20
2	A'	920	920	1.55
3	A'	620	620	0.20

Atom	x (Å)	y (Å)
S1	0.040	1.017
S2	0.040	-0.941
H3	-1.286	-1.222

	S1	S2	H3
S1		1.9585	2.6030
S2	1.9585		1.3557
H3	2.6030	1.3557

Number	Element	Mulliken
1	S	-0.138
2	S	0.006
3	H	0.132

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

using model chemistry: PBE1PBE/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
	-0.928	-1.252	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	4.260	0.428	0.000
y	0.428	8.008	0.000
z	0.000	0.000	3.474

<r²>	50.023
(<r²>)^1/2	7.073

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

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

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