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	hartrees
Energy at 0K	-796.659863
Energy at 298.15K	-796.660777
HF Energy	-796.659863
Nuclear repulsion energy	77.496678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2447	2431	16.61
2	A'	874	868	2.75
3	A'	583	579	0.35

Atom	x (Å)	y (Å)
S1	0.041	1.033
S2	0.041	-0.955
H3	-1.302	-1.244

	S1	S2	H3
S1		1.9884	2.6436
S2	1.9884		1.3733
H3	2.6436	1.3733

Number	Element	Mulliken
1	S	-0.146
2	S	0.038
3	H	0.108

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

using model chemistry: PBEPBEultrafine/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
	-0.902	-1.322	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	4.330	0.466	0.000
y	0.466	8.192	0.000
z	0.000	0.000	3.435

<r²>	51.135
(<r²>)^1/2	7.151

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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