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	hartrees
Energy at 0K	-474.351855
Energy at 298.15K	-474.354116
HF Energy	-474.351855
Nuclear repulsion energy	55.608742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3635	60.09
2	A	2521	2505	13.88
3	A	1147	1140	38.00
4	A	947	941	0.84
5	A	724	719	45.15
6	A	453	450	68.25

Atom	x (Å)	y (Å)	z (Å)
S1	-0.596	-0.091	0.007
O2	1.120	0.026	-0.119
H3	-0.873	1.256	0.031
H4	1.449	-0.004	0.801

	S1	O2	H3	H4
S1		1.7247	1.3760	2.1958
O2	1.7247		2.3471	0.9774
H3	1.3760	2.3471		2.7525
H4	2.1958	0.9774	2.7525

Number	Element	Mulliken
1	S	0.244
2	O	-0.471
3	H	0.079
4	H	0.147

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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
	0.021	0.725	1.378	1.557
CHELPG
AIM
ESP

	x	y	z
x	5.035	-0.176	0.066
y	-0.176	4.049	0.001
z	0.066	0.001	4.036

<r²>	33.020
(<r²>)^1/2	5.746