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	hartrees
Energy at 0K	-474.589933
Energy at 298.15K	-474.592233
HF Energy	-474.589933
Nuclear repulsion energy	57.322343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3863	94.43
2	A	2641	2641	6.25
3	A	1211	1211	47.94
4	A	1027	1027	3.60
5	A	813	813	64.58
6	A	443	443	80.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.577	-0.089	0.010
O2	1.080	0.020	-0.118
H3	-0.856	1.228	0.004
H4	1.448	0.037	0.771

	S1	O2	H3	H4
S1		1.6654	1.3459	2.1663
O2	1.6654		2.2847	0.9615
H3	1.3459	2.2847		2.7038
H4	2.1663	0.9615	2.7038

Number	Element	Mulliken
1	S	-0.119
2	O	-0.567
3	H	0.242
4	H	0.444

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

using model chemistry: M06-2X/daug-cc-pVTZ

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
	0.053	0.795	1.413	1.622
CHELPG
AIM
ESP

	x	y	z
x	4.737	-0.138	0.085
y	-0.138	3.946	0.012
z	0.085	0.012	3.938

<r²>	31.655
(<r²>)^1/2	5.626