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	hartrees
Energy at 0K	-474.417371
Energy at 298.15K	-474.419697
HF Energy	-474.417371
Nuclear repulsion energy	57.260664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3844	82.31
2	A	2643	2643	9.95
3	A	1206	1206	44.07
4	A	1021	1021	2.36
5	A	798	798	61.63
6	A	482	482	75.91

Atom	x (Å)	y (Å)	z (Å)
S1	-0.577	-0.090	0.010
O2	1.082	0.023	-0.117
H3	-0.866	1.231	0.011
H4	1.437	0.027	0.776

	S1	O2	H3	H4
S1		1.6671	1.3518	2.1579
O2	1.6671		2.2953	0.9613
H3	1.3518	2.2953		2.7086
H4	2.1579	0.9613	2.7086

Number	Element	Mulliken
1	S	0.046
2	O	-0.535
3	H	0.240
4	H	0.250

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

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
	0.138	0.788	1.389	1.603
CHELPG
AIM
ESP

	x	y	z
x	4.792	-0.159	0.072
y	-0.159	4.010	0.007
z	0.072	0.007	4.030

<r²>	31.661
(<r²>)^1/2	5.627