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	hartrees
Energy at 0K	-474.403271
Energy at 298.15K	-474.405597
HF Energy	-474.290906
Nuclear repulsion energy	56.613821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3836	72.87
2	A	2663	2663	26.21
3	A	1200	1200	34.25
4	A	1021	1021	4.15
5	A	738	738	42.63
6	A	505	505	99.82

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.090	0.008
O2	1.100	0.026	-0.117
H3	-0.879	1.226	0.025
H4	1.438	0.006	0.783

	S1	O2	H3	H4
S1		1.6928	1.3488	2.1687
O2	1.6928		2.3184	0.9622
H3	1.3488	2.3184		2.7262
H4	2.1687	0.9622	2.7262

Number	Element	Mulliken
1	S	0.173
2	O	-0.508
3	H	0.053
4	H	0.283

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

using model chemistry: B2PLYP/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
	-0.195	0.870	1.694	1.914
CHELPG
AIM
ESP

	x	y	z
x	3.579	-0.258	0.138
y	-0.258	2.822	0.013
z	0.138	0.013	2.174

<r²>	32.228
(<r²>)^1/2	5.677