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	hartrees
Energy at 0K	-474.568770
Energy at 298.15K	-474.571095
HF Energy	-474.568770
Nuclear repulsion energy	56.438849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3570	46.22
2	A	2603	2500	54.97
3	A	1242	1193	43.68
4	A	1003	963	3.26
5	A	754	724	43.42
6	A	508	488	94.53

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.091	0.007
O2	1.101	0.029	-0.118
H3	-0.893	1.232	0.036
H4	1.444	-0.007	0.791

	S1	O2	H3	H4
S1		1.6951	1.3589	2.1766
O2	1.6951		2.3343	0.9723
H3	1.3589	2.3343		2.7511
H4	2.1766	0.9723	2.7511

Number	Element	Mulliken
1	S	0.148
2	O	-0.655
3	H	0.084
4	H	0.423

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

using model chemistry: B3LYP/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
	-0.053	0.848	1.638	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.461	-0.315	0.149
y	-0.315	2.665	0.002
z	0.149	0.002	2.179

<r²>	32.079
(<r²>)^1/2	5.664