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	hartrees
Energy at 0K	-796.959864
Energy at 298.15K	-796.960805
HF Energy	-796.959864
Nuclear repulsion energy	78.277913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2620	2502	1.78
2	A'	901	861	0.63
3	A'	617	589	1.79

Atom	x (Å)	y (Å)
S1	0.040	1.023
S2	0.040	-0.947
H3	-1.285	-1.211

	S1	S2	H3
S1		1.9704	2.5976
S2	1.9704		1.3509
H3	2.5976	1.3509

Number	Element	Mulliken
1	S	-0.136
2	S	0.003
3	H	0.133

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

using model chemistry: M06-2X/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
	-0.940	-1.267	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	4.219	0.398	0.000
y	0.398	8.170	0.000
z	0.000	0.000	3.419

<r²>	50.488
(<r²>)^1/2	7.106

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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