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	hartrees
Energy at 0K	-796.959293
Energy at 298.15K	-796.960213
HF Energy	-796.959293
Nuclear repulsion energy	77.287425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2588	2491	21.33
2	A'	914	880	7.63
3	A'	582	560	0.74

Atom	x (Å)	y (Å)
S1	0.040	1.037
S2	0.040	-0.959
H3	-1.285	-1.251

	S1	S2	H3
S1		1.9956	2.6443
S2	1.9956		1.3575
H3	2.6443	1.3575

Number	Element	Mulliken
1	S	-0.135
2	S	0.047
3	H	0.088

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

using model chemistry: TPSSh/6-31+G**

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
	-1.125	-1.422	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	3.970	0.492	0.000
y	0.492	8.096	0.000
z	0.000	0.000	3.236

<r²>	51.651
(<r²>)^1/2	7.187

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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