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	hartrees
Energy at 0K	-474.388681
Energy at 298.15K	-474.390962
HF Energy	-474.388681
Nuclear repulsion energy	56.367530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3628	63.48
2	A	2525	2497	13.76
3	A	1159	1146	37.56
4	A	970	959	0.82
5	A	734	726	53.48
6	A	464	459	68.56

Atom	x (Å)	y (Å)	z (Å)
S1	-0.586	-0.091	0.009
O2	1.102	0.024	-0.119
H3	-0.876	1.243	0.017
H4	1.442	0.019	0.793

	S1	O2	H3	H4
S1		1.6968	1.3654	2.1776
O2	1.6968		2.3276	0.9736
H3	1.3654	2.3276		2.7345
H4	2.1776	0.9736	2.7345

Number	Element	Mulliken
1	S	0.136
2	O	-0.444
3	H	0.112
4	H	0.197

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

using model chemistry: PBEPBEultrafine/aug-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
	0.115	0.733	1.360	1.549
CHELPG
AIM
ESP

	x	y	z
x	5.059	-0.175	0.070
y	-0.175	4.167	0.006
z	0.070	0.006	4.201

<r²>	32.411
(<r²>)^1/2	5.693