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	hartrees
Energy at 0K	-474.385586
Energy at 298.15K	-474.387927
HF Energy	-474.385586
Nuclear repulsion energy	56.910083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3703	80.37
2	A	2643	2535	22.06
3	A	1204	1155	35.32
4	A	1016	975	3.67
5	A	766	734	46.82
6	A	512	492	102.54

Atom	x (Å)	y (Å)	z (Å)
S1	-0.580	-0.091	0.008
O2	1.091	0.027	-0.117
H3	-0.881	1.230	0.028
H4	1.434	0.003	0.781

	S1	O2	H3	H4
S1		1.6803	1.3544	2.1594
O2	1.6803		2.3145	0.9613
H3	1.3544	2.3145		2.7259
H4	2.1594	0.9613	2.7259

Number	Element	Mulliken
1	S	0.139
2	O	-0.504
3	H	0.075
4	H	0.290

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

using model chemistry: PBE1PBE/6-311G**

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
	-0.099	0.910	1.700	1.931
CHELPG
AIM
ESP

	x	y	z
x	3.531	-0.270	0.128
y	-0.270	2.833	0.014
z	0.128	0.014	2.173

<r²>	31.898
(<r²>)^1/2	5.648