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	hartrees
Energy at 0K	-797.036379
Energy at 298.15K	-797.037309
HF Energy	-797.036379
Nuclear repulsion energy	77.871327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2558	2477	11.19
2	A'	907	878	1.68
3	A'	596	577	0.15

Atom	x (Å)	y (Å)
S1	0.040	1.030
S2	0.040	-0.954
H3	-1.291	-1.220

	S1	S2	H3
S1		1.9845	2.6146
S2	1.9845		1.3572
H3	2.6146	1.3572

Number	Element	Mulliken
1	S	-0.144
2	S	0.048
3	H	0.096

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

using model chemistry: TPSSh/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
	-0.924	-1.288	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	4.219	0.432	0.000
y	0.432	8.100	0.000
z	0.000	0.000	3.393

<r²>	50.751
(<r²>)^1/2	7.124

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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