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	hartrees
Energy at 0K	-473.568560
Energy at 298.15K	-473.570952
HF Energy	-473.568560
Nuclear repulsion energy	58.439835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3786	120.46
2	A	2824	2566	9.91
3	A	1295	1177	64.04
4	A	1130	1027	6.63
5	A	882	801	86.70
6	A	500	455	93.82

Atom	x (Å)	y (Å)	z (Å)
S1	-0.565	-0.088	0.011
O2	1.057	0.020	-0.115
H3	-0.860	1.208	-0.003
H4	1.448	0.051	0.740

	S1	O2	H3	H4
S1		1.6302	1.3292	2.1451
O2	1.6302		2.2578	0.9405
H3	1.3292	2.2578		2.6863
H4	2.1451	0.9405	2.6863

Number	Element	Mulliken
1	S	0.063
2	O	-0.412
3	H	0.113
4	H	0.236

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

using model chemistry: HF/6-311+G(3df,2p)

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
	0.142	0.902	1.451	1.715
CHELPG
AIM
ESP

	x	y	z
x	4.186	-0.133	0.074
y	-0.133	3.482	0.003
z	0.074	0.003	3.468

<r²>	30.935
(<r²>)^1/2	5.562