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	hartrees
Energy at 0K	-20.445089
Energy at 298.15K	-20.446033
HF Energy	-20.445089
Nuclear repulsion energy	13.044367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2873	2580	14.77
2	A'	1008	905	6.34
3	A'	595	534	13.01

Atom	x (Å)	y (Å)
S1	0.040	1.045
S2	0.040	-0.969
H3	-1.279	-1.206

	S1	S2	H3
S1		2.0141	2.6090
S2	2.0141		1.3402
H3	2.6090	1.3402

Number	Element	Mulliken
1	S	-0.058
2	S	-0.066
3	H	0.123

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

using model chemistry: HF/CEP-31G*

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
	-1.202	-0.779	0.000	1.432
CHELPG
AIM
ESP

	x	y	z
x	2.825	0.409	0.000
y	0.409	7.173	0.000
z	0.000	0.000	2.001

<r²>	30.824
(<r²>)^1/2	5.552

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

using model chemistry: HF/CEP-31G*

States and conformations

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