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	hartrees
Energy at 0K	-474.381206
Energy at 298.15K	-474.383521
HF Energy	-474.381206
Nuclear repulsion energy	56.480841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3839	3839	80.07
2	A	2649	2649	9.62
3	A	1200	1200	43.88
4	A	999	999	2.06
5	A	785	785	51.85
6	A	469	469	74.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.586	-0.090	0.009
O2	1.100	0.023	-0.118
H3	-0.865	1.242	0.018
H4	1.444	0.016	0.784

	S1	O2	H3	H4
S1		1.6951	1.3615	2.1755
O2	1.6951		2.3164	0.9646
H3	1.3615	2.3164		2.7238
H4	2.1755	0.9646	2.7238

Number	Element	Mulliken
1	S	0.154
2	O	-0.521
3	H	0.151
4	H	0.217

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

using model chemistry: PBE1PBE/daug-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
	0.026	0.796	1.396	1.607
CHELPG
AIM
ESP

	x	y	z
x	4.886	-0.163	0.070
y	-0.163	4.042	0.006
z	0.070	0.006	4.040

<r²>	32.263
(<r²>)^1/2	5.680