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	hartrees
Energy at 0K	-474.299597
Energy at 298.15K	-474.301908
HF Energy	-474.299597
Nuclear repulsion energy	56.088822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3551	39.09
2	A	2520	2484	61.40
3	A	1210	1192	39.59
4	A	965	951	2.28
5	A	734	724	40.87
6	A	515	508	87.88

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.092	0.007
O2	1.109	0.031	-0.119
H3	-0.910	1.240	0.039
H4	1.437	-0.011	0.805

	S1	O2	H3	H4
S1		1.7050	1.3717	2.1772
O2	1.7050		2.3581	0.9816
H3	1.3717	2.3581		2.7672
H4	2.1772	0.9816	2.7672

Number	Element	Mulliken
1	S	0.111
2	O	-0.622
3	H	0.093
4	H	0.418

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

using model chemistry: PBEPBE/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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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
	0.057	0.863	1.614	1.831
CHELPG
AIM
ESP

	x	y	z
x	3.544	-0.332	0.144
y	-0.332	2.722	0.002
z	0.144	0.002	2.222

<r²>	32.322
(<r²>)^1/2	5.685