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	hartrees
Energy at 0K	-474.397586
Energy at 298.15K	-474.399938
HF Energy	-474.397586
Nuclear repulsion energy	56.883712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3808	3654	52.13
2	A	2587	2483	37.91
3	A	1254	1203	43.63
4	A	1020	979	3.05
5	A	765	734	48.57
6	A	526	505	117.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.581	-0.091	0.009
O2	1.089	0.027	-0.117
H3	-0.880	1.233	0.029
H4	1.458	0.003	0.772

	S1	O2	H3	H4
S1		1.6792	1.3575	2.1786
O2	1.6792		2.3137	0.9621
H3	1.3575	2.3137		2.7437
H4	2.1786	0.9621	2.7437

Number	Element	Mulliken
1	S	0.075
2	O	-0.657
3	H	0.150
4	H	0.432

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

using model chemistry: HSEh1PBE/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
	-0.069	0.935	1.816	2.044
CHELPG
AIM
ESP

	x	y	z
x	3.477	-0.276	0.131
y	-0.276	2.767	0.015
z	0.131	0.015	2.066

<r²>	31.966
(<r²>)^1/2	5.654