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	hartrees
Energy at 0K	-474.307845
Energy at 298.15K	-474.310153
HF Energy	-474.307845
Nuclear repulsion energy	56.126766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3617	41.52
2	A	2519	2484	47.91
3	A	1184	1168	39.56
4	A	966	953	2.28
5	A	732	722	41.42
6	A	509	502	85.77

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.092	0.006
O2	1.109	0.032	-0.119
H3	-0.910	1.238	0.041
H4	1.432	-0.015	0.803

	S1	O2	H3	H4
S1		1.7049	1.3695	2.1720
O2	1.7049		2.3572	0.9780
H3	1.3695	2.3572		2.7631
H4	2.1720	0.9780	2.7631

Number	Element	Mulliken
1	S	0.145
2	O	-0.545
3	H	0.063
4	H	0.336

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

using model chemistry: PBEPBEultrafine/6-31G**

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
	0.049	0.849	1.587	1.800
CHELPG
AIM
ESP

	x	y	z
x	3.570	-0.332	0.148
y	-0.332	2.744	0.002
z	0.148	0.002	2.249

<r²>	32.277
(<r²>)^1/2	5.681