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	hartrees
Energy at 0K	-474.614891
Energy at 298.15K	-474.617186
HF Energy	-474.614891
Nuclear repulsion energy	56.766098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3665	56.27
2	A	2553	2518	23.67
3	A	1185	1169	37.08
4	A	991	978	0.96
5	A	736	726	54.70
6	A	478	472	72.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.090	0.010
O2	1.094	0.021	-0.118
H3	-0.876	1.233	0.002
H4	1.439	0.040	0.785

	S1	O2	H3	H4
S1		1.6842	1.3557	2.1681
O2	1.6842		2.3162	0.9673
H3	1.3557	2.3162		2.7194
H4	2.1681	0.9673	2.7194

Number	Element	Mulliken
1	S	0.004
2	O	-0.309
3	H	0.093
4	H	0.212

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

using model chemistry: B97D3/Def2TZVPP

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
	0.081	0.799	1.441	1.650
CHELPG
AIM
ESP

	x	y	z
x	4.219	-0.193	0.079
y	-0.193	3.355	0.001
z	0.079	0.001	2.783

<r²>	31.853
(<r²>)^1/2	5.644