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	hartrees
Energy at 0K	-797.046695
Energy at 298.15K	-797.047643
HF Energy	-797.046695
Nuclear repulsion energy	78.633817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2593	2593	7.35
2	A'	922	922	1.59
3	A'	616	616	0.23

Atom	x (Å)	y (Å)
S1	0.040	1.018
S2	0.040	-0.942
H3	-1.284	-1.223

	S1	S2	H3
S1		1.9597	2.6028
S2	1.9597		1.3540
H3	2.6028	1.3540

Number	Element	Mulliken
1	S	-0.138
2	S	0.012
3	H	0.126

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

using model chemistry: mPW1PW91/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
	-0.922	-1.248	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	4.251	0.424	0.000
y	0.424	8.011	0.000
z	0.000	0.000	3.470

<r²>	50.027
(<r²>)^1/2	7.073

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

using model chemistry: mPW1PW91/cc-pCVTZ

States and conformations

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