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	hartrees
Energy at 0K	-474.353557
Energy at 298.15K	-474.355906
HF Energy	-474.353557
Nuclear repulsion energy	56.897298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3596	60.00
2	A	2654	2524	48.29
3	A	1255	1193	46.08
4	A	1018	968	3.46
5	A	789	751	47.83
6	A	518	493	99.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.580	-0.091	0.007
O2	1.091	0.029	-0.118
H3	-0.886	1.228	0.037
H4	1.435	-0.009	0.787

	S1	O2	H3	H4
S1		1.6793	1.3540	2.1619
O2	1.6793		2.3164	0.9686
H3	1.3540	2.3164		2.7346
H4	2.1619	0.9686	2.7346

Number	Element	Mulliken
1	S	0.137
2	O	-0.672
3	H	0.096
4	H	0.439

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

using model chemistry: HSEh1PBE/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
	0.005	0.885	1.655	1.877
CHELPG
AIM
ESP

	x	y	z
x	3.378	-0.314	0.135
y	-0.314	2.655	0.004
z	0.135	0.004	2.173

<r²>	31.719
(<r²>)^1/2	5.632