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	hartrees
Energy at 0K	-468.829342
Energy at 298.15K	-468.831478
HF Energy	-468.829342
Nuclear repulsion energy	54.251946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3193	57.21
2	A	2751	2513	66.21
3	A	1317	1203	9.21
4	A	1034	944	8.42
5	A	819	749	3.51
6	A	362	331	34.61

Atom	x (Å)	y (Å)	z (Å)
S1	-0.611	-0.091	-0.001
O2	1.149	0.043	-0.123
H3	-0.843	1.270	0.134
H4	1.428	-0.149	0.867

	S1	O2	H3	H4
S1		1.7687	1.3880	2.2164
O2	1.7687		2.3539	1.0463
H3	1.3880	2.3539		2.7768
H4	2.2164	1.0463	2.7768

Number	Element	Mulliken
1	S	0.120
2	O	-0.254
3	H	-0.021
4	H	0.154

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

using model chemistry: PBEPBE/STO-3G

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
	-0.073	0.415	1.237	1.307
CHELPG
AIM
ESP

	x	y	z
x	2.253	-0.359	0.239
y	-0.359	1.299	-0.012
z	0.239	-0.012	0.667

<r²>	32.210
(<r²>)^1/2	5.675