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	hartrees
Energy at 0K	-474.550339
Energy at 298.15K	-474.552657
HF Energy	-474.550339
Nuclear repulsion energy	56.710282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3708	3708	49.92
2	A	2544	2544	30.09
3	A	1208	1208	35.09
4	A	989	989	1.50
5	A	738	738	45.00
6	A	505	505	71.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.581	-0.091	0.009
O2	1.096	0.024	-0.118
H3	-0.894	1.233	0.007
H4	1.426	0.034	0.793

	S1	O2	H3	H4
S1		1.6857	1.3600	2.1581
O2	1.6857		2.3314	0.9690
H3	1.3600	2.3314		2.7265
H4	2.1581	0.9690	2.7265

Number	Element	Mulliken
1	S	-0.084
2	O	-0.382
3	H	0.146
4	H	0.320

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

using model chemistry: B97D3/6-31G(2df,p)

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
	0.212	0.827	1.377	1.620
CHELPG
AIM
ESP

	x	y	z
x	3.857	-0.232	0.137
y	-0.232	3.069	-0.001
z	0.137	-0.001	2.751

<r²>	31.688
(<r²>)^1/2	5.629