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	hartrees
Energy at 0K	-468.895887
Energy at 298.15K	-468.898048
HF Energy	-468.895887
Nuclear repulsion energy	55.090140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3292	44.74
2	A	2931	2586	41.20
3	A	1396	1232	12.12
4	A	1089	961	11.72
5	A	886	782	2.34
6	A	348	307	43.60

Atom	x (Å)	y (Å)	z (Å)
S1	-0.602	-0.090	-0.003
O2	1.130	0.048	-0.119
H3	-0.828	1.249	0.162
H4	1.422	-0.191	0.835

	S1	O2	H3	H4
S1		1.7414	1.3681	2.1933
O2	1.7414		2.3138	1.0268
H3	1.3681	2.3138		2.7553
H4	2.1933	1.0268	2.7553

Number	Element	Mulliken
1	S	0.133
2	O	-0.281
3	H	-0.017
4	H	0.165

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

using model chemistry: PBE1PBE/STO-3G

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
	-0.118	0.398	1.317	1.381
CHELPG
AIM
ESP

	x	y	z
x	2.183	-0.362	0.230
y	-0.362	1.265	-0.008
z	0.230	-0.008	0.633

<r²>	31.578
(<r²>)^1/2	5.619