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	hartrees
Energy at 0K	-474.395964
Energy at 298.15K	-474.398288
HF Energy	-474.395964
Nuclear repulsion energy	56.783272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3691	74.56
2	A	2640	2534	19.19
3	A	1181	1134	38.66
4	A	1019	978	2.69
5	A	783	752	53.75
6	A	483	464	100.96

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.090	0.008
O2	1.093	0.026	-0.117
H3	-0.866	1.236	0.030
H4	1.442	-0.001	0.780

	S1	O2	H3	H4
S1		1.6846	1.3561	2.1685
O2	1.6846		2.3070	0.9625
H3	1.3561	2.3070		2.7235
H4	2.1685	0.9625	2.7235

Number	Element	Mulliken
1	S	0.050
2	O	-0.445
3	H	0.097
4	H	0.298

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

using model chemistry: PBE1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.159	0.918	1.703	1.941
CHELPG
AIM
ESP

	x	y	z
x	3.733	-0.237	0.064
y	-0.237	2.933	0.008
z	0.064	0.008	2.217

<r²>	31.946
(<r²>)^1/2	5.652