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	hartrees
Energy at 0K	-474.386288
Energy at 298.15K	-474.388586
HF Energy	-474.386288
Nuclear repulsion energy	56.684894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3639	59.40
2	A	2531	2501	19.92
3	A	1167	1153	36.62
4	A	978	967	0.94
5	A	744	735	54.03
6	A	483	477	71.97

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.091	0.010
O2	1.094	0.022	-0.119
H3	-0.879	1.240	0.006
H4	1.437	0.035	0.791

	S1	O2	H3	H4
S1		1.6849	1.3631	2.1690
O2	1.6849		2.3221	0.9727
H3	1.3631	2.3221		2.7265
H4	2.1690	0.9727	2.7265

Number	Element	Mulliken
1	S	-0.025
2	O	-0.296
3	H	0.106
4	H	0.215

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

using model chemistry: PBEPBE/Def2TZVPP

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
	0.110	0.797	1.446	1.655
CHELPG
AIM
ESP

	x	y	z
x	4.241	-0.201	0.080
y	-0.201	3.391	0.001
z	0.080	0.001	2.811

<r²>	31.972
(<r²>)^1/2	5.654