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	hartrees
Energy at 0K	-471.905889
Energy at 298.15K	-471.908122
HF Energy	-471.905889
Nuclear repulsion energy	53.302950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3237	7.26
2	A	2264	2243	91.78
3	A	1206	1195	37.02
4	A	898	890	0.40
5	A	674	667	10.73
6	A	460	455	86.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.621	-0.095	0.000
O2	1.178	0.047	-0.120
H3	-0.959	1.260	0.113
H4	1.481	-0.116	0.837

	S1	O2	H3	H4
S1		1.8086	1.4007	2.2623
O2	1.8086		2.4680	1.0162
H3	1.4007	2.4680		2.8928
H4	2.2623	1.0162	2.8928

Number	Element	Mulliken
1	S	0.098
2	O	-0.521
3	H	0.072
4	H	0.352

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

using model chemistry: PBEPBEultrafine/3-21G

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
	0.038	0.856	1.852	2.041
CHELPG
AIM
ESP

	x	y	z
x	3.714	-0.473	0.198
y	-0.473	2.532	0.013
z	0.198	0.013	1.552

<r²>	34.768
(<r²>)^1/2	5.896