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	hartrees
Energy at 0K	-474.403568
Energy at 298.15K	-474.405875
HF Energy	-474.403568
Nuclear repulsion energy	56.412062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3686	78.39
2	A	2646	2546	10.15
3	A	1198	1153	43.61
4	A	998	960	2.09
5	A	779	750	50.75
6	A	465	447	75.88

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.090	0.008
O2	1.102	0.024	-0.118
H3	-0.862	1.244	0.021
H4	1.446	0.010	0.784

	S1	O2	H3	H4
S1		1.6977	1.3619	2.1781
O2	1.6977		2.3162	0.9650
H3	1.3619	2.3162		2.7257
H4	2.1781	0.9650	2.7257

Number	Element	Mulliken
1	S	0.282
2	O	-0.525
3	H	0.089
4	H	0.154

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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
	0.022	0.788	1.410	1.616
CHELPG
AIM
ESP

	x	y	z
x	4.780	-0.158	0.068
y	-0.158	3.862	0.001
z	0.068	0.001	3.845

<r²>	32.321
(<r²>)^1/2	5.685