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	hartrees
Energy at 0K	-793.305830
Energy at 298.15K	-793.306770
HF Energy	-793.305830
Nuclear repulsion energy	78.428128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2586	2470	19.61
2	A'	945	902	5.47
3	A'	606	578	0.86

Atom	x (Å)	y (Å)
S1	0.040	1.021
S2	0.040	-0.944
H3	-1.282	-1.241

	S1	S2	H3
S1		1.9648	2.6204
S2	1.9648		1.3553
H3	2.6204	1.3553

Number	Element	Mulliken
1	S	-0.105
2	S	-0.049
3	H	0.155

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

using model chemistry: B1B95/3-21G*

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
	-1.124	-1.340	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	3.131	0.523	0.000
y	0.523	7.148	0.000
z	0.000	0.000	2.191

<r²>	50.495
(<r²>)^1/2	7.106

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

using model chemistry: B1B95/3-21G*

States and conformations

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