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	hartrees
Energy at 0K	-474.545596
Energy at 298.15K	-474.547926
HF Energy	-474.545596
Nuclear repulsion energy	56.710681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3688	74.74
2	A	2619	2523	24.75
3	A	1197	1153	34.62
4	A	1009	972	3.32
5	A	749	721	45.31
6	A	508	489	101.22

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.091	0.008
O2	1.096	0.027	-0.117
H3	-0.883	1.231	0.030
H4	1.438	0.000	0.783

	S1	O2	H3	H4
S1		1.6874	1.3559	2.1657
O2	1.6874		2.3208	0.9628
H3	1.3559	2.3208		2.7324
H4	2.1657	0.9628	2.7324

Number	Element	Mulliken
1	S	0.141
2	O	-0.505
3	H	0.074
4	H	0.290

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

using model chemistry: B3PW91/6-311G**

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
	-0.125	0.886	1.700	1.922
CHELPG
AIM
ESP

	x	y	z
x	3.564	-0.270	0.128
y	-0.270	2.839	0.014
z	0.128	0.014	2.174

<r²>	32.021
(<r²>)^1/2	5.659