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	hartrees
Energy at 0K	-474.573974
Energy at 298.15K	-474.576305
HF Energy	-474.573974
Nuclear repulsion energy	57.360784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3827	74.85
2	A	2623	2623	15.62
3	A	1204	1204	41.52
4	A	1025	1025	2.21
5	A	788	788	61.67
6	A	489	489	78.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.575	-0.090	0.010
O2	1.079	0.022	-0.118
H3	-0.868	1.228	0.005
H4	1.437	0.037	0.775

	S1	O2	H3	H4
S1		1.6634	1.3502	2.1564
O2	1.6634		2.2944	0.9619
H3	1.3502	2.2944		2.7066
H4	2.1564	0.9619	2.7066

Number	Element	Mulliken
1	S	-0.006
2	O	-0.311
3	H	0.104
4	H	0.213

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

using model chemistry: B3PW91/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
	0.101	0.829	1.471	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.079	-0.186	0.075
y	-0.186	3.290	0.001
z	0.075	0.001	2.734

<r²>	31.424
(<r²>)^1/2	5.606