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	hartrees
Energy at 0K	-473.516005
Energy at 298.15K	-473.518413
HF Energy	-473.516005
Nuclear repulsion energy	58.306202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4158	3765	106.84
2	A	2829	2561	16.30
3	A	1322	1197	56.69
4	A	1133	1026	7.40
5	A	878	795	71.10
6	A	523	473	95.16

Atom	x (Å)	y (Å)	z (Å)
S1	-0.566	-0.089	0.011
O2	1.061	0.019	-0.115
H3	-0.866	1.208	-0.007
H4	1.436	0.057	0.748

	S1	O2	H3	H4
S1		1.6352	1.3307	2.1380
O2	1.6352		2.2663	0.9418
H3	1.3307	2.2663		2.6819
H4	2.1380	0.9418	2.6819

Number	Element	Mulliken
1	S	0.037
2	O	-0.541
3	H	0.144
4	H	0.360

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

using model chemistry: HF/6-31G(2df,p)

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
	0.115	0.931	1.465	1.740
CHELPG
AIM
ESP

	x	y	z
x	3.507	-0.218	0.127
y	-0.218	2.914	0.001
z	0.127	0.001	2.615

<r²>	30.794
(<r²>)^1/2	5.549