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	hartrees
Energy at 0K	-474.367902
Energy at 298.15K	-474.370173
HF Energy	-474.367902
Nuclear repulsion energy	55.872510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3626	55.16
2	A	2512	2483	26.85
3	A	1134	1121	33.54
4	A	964	953	0.88
5	A	716	708	45.88
6	A	469	464	91.87

Atom	x (Å)	y (Å)	z (Å)
S1	-0.593	-0.091	0.007
O2	1.114	0.029	-0.118
H3	-0.878	1.249	0.042
H4	1.446	-0.019	0.797

	S1	O2	H3	H4
S1		1.7156	1.3705	2.1879
O2	1.7156		2.3416	0.9749
H3	1.3705	2.3416		2.7534
H4	2.1879	0.9749	2.7534

Number	Element	Mulliken
1	S	0.043
2	O	-0.431
3	H	0.098
4	H	0.290

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

using model chemistry: PBEPBEultrafine/TZVP

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
	-0.167	0.849	1.682	1.891
CHELPG
AIM
ESP

	x	y	z
x	3.937	-0.248	0.063
y	-0.248	3.046	0.012
z	0.063	0.012	2.293

<r²>	32.683
(<r²>)^1/2	5.717