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	hartrees
Energy at 0K	-473.417973
Energy at 298.15K	-473.420230
HF Energy	-473.417973
Nuclear repulsion energy	54.874905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3995	3607	78.42
2	A	2685	2424	43.96
3	A	1285	1160	41.19
4	A	1030	930	6.72
5	A	791	714	21.60
6	A	398	360	179.97

Atom	x (Å)	y (Å)	z (Å)
S1	-0.613	-0.091	-0.001
O2	1.139	0.053	-0.107
H3	-0.860	1.231	0.155
H4	1.550	-0.204	0.714

	S1	O2	H3	H4
S1		1.7606	1.3541	2.2800
O2	1.7606		2.3346	0.9542
H3	1.3541	2.3346		2.8597
H4	2.2800	0.9542	2.8597

Number	Element	Mulliken
1	S	0.319
2	O	-0.803
3	H	0.056
4	H	0.429

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: HF/6-31G

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
	-0.636	0.617	2.104	2.283
CHELPG
AIM
ESP

	x	y	z
x	3.906	-0.363	0.107
y	-0.363	2.537	0.024
z	0.107	0.024	1.677

<r²>	33.790
(<r²>)^1/2	5.813