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	hartrees
Energy at 0K	-796.726780
Energy at 298.15K	-796.727711
HF Energy	-796.726780
Nuclear repulsion energy	77.386278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2592	2494	4.34
2	A'	899	865	0.81
3	A'	600	577	0.45

Atom	x (Å)	y (Å)
S1	0.041	1.035
S2	0.041	-0.958
H3	-1.301	-1.224

	S1	S2	H3
S1		1.9930	2.6268
S2	1.9930		1.3677
H3	2.6268	1.3677

Number	Element	Mulliken
1	S	-0.112
2	S	-0.076
3	H	0.188

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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
	-0.933	-1.253	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	5.368	0.407	0.000
y	0.407	8.862	0.000
z	0.000	0.000	4.753

<r²>	51.364
(<r²>)^1/2	7.167

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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