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	hartrees
Energy at 0K	-474.440878
Energy at 298.15K	-474.443200
HF Energy	-474.440878
Nuclear repulsion energy	57.216174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3837	3837	81.70
2	A	2639	2639	10.26
3	A	1206	1206	44.02
4	A	1019	1019	2.26
5	A	793	793	61.32
6	A	479	479	75.83

Atom	x (Å)	y (Å)	z (Å)
S1	-0.577	-0.090	0.010
O2	1.083	0.023	-0.117
H3	-0.867	1.230	0.011
H4	1.439	0.028	0.775

	S1	O2	H3	H4
S1		1.6687	1.3518	2.1599
O2	1.6687		2.2973	0.9613
H3	1.3518	2.2973		2.7106
H4	2.1599	0.9613	2.7106

Number	Element	Mulliken
1	S	0.038
2	O	-0.537
3	H	0.245
4	H	0.254

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

using model chemistry: HSEh1PBE/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
	0.128	0.785	1.388	1.600
CHELPG
AIM
ESP

	x	y	z
x	4.805	-0.161	0.072
y	-0.161	4.015	0.006
z	0.072	0.006	4.036

<r²>	31.700
(<r²>)^1/2	5.630