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	hartrees
Energy at 0K	-474.434072
Energy at 298.15K	-474.436306
HF Energy	-474.434072
Nuclear repulsion energy	54.066593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3684	47.37
2	A	2533	2533	53.20
3	A	1226	1226	43.64
4	A	922	922	5.96
5	A	738	738	16.38
6	A	422	422	150.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.620	-0.092	-0.002
O2	1.157	0.056	-0.110
H3	-0.869	1.249	0.173
H4	1.534	-0.227	0.748

	S1	O2	H3	H4
S1		1.7868	1.3750	2.2850
O2	1.7868		2.3678	0.9793
H3	1.3750	2.3678		2.8779
H4	2.2850	0.9793	2.8779

Number	Element	Mulliken
1	S	0.239
2	O	-0.708
3	H	0.065
4	H	0.403

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

using model chemistry: M06-2X/6-31G

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
	-0.444	0.607	2.057	2.190
CHELPG
AIM
ESP

	x	y	z
x	3.824	-0.358	0.118
y	-0.358	2.646	0.016
z	0.118	0.016	1.804

<r²>	34.282
(<r²>)^1/2	5.855