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	hartrees
Energy at 0K	-474.620280
Energy at 298.15K	-474.622562
HF Energy	-474.620280
Nuclear repulsion energy	55.976019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3780	73.35
2	A	2603	2603	11.40
3	A	1188	1188	42.48
4	A	986	986	1.35
5	A	745	745	48.55
6	A	452	452	73.94

Atom	x (Å)	y (Å)	z (Å)
S1	-0.593	-0.090	0.008
O2	1.112	0.024	-0.118
H3	-0.866	1.246	0.022
H4	1.459	0.009	0.786

	S1	O2	H3	H4
S1		1.7135	1.3643	2.1963
O2	1.7135		2.3298	0.9676
H3	1.3643	2.3298		2.7422
H4	2.1963	0.9676	2.7422

Number	Element	Mulliken
1	S	0.287
2	O	-0.524
3	H	0.053
4	H	0.185

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

using model chemistry: B3LYPultrafine/daug-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
	-0.068	0.748	1.400	1.589
CHELPG
AIM
ESP

	x	y	z
x	5.042	-0.163	0.065
y	-0.163	4.119	0.004
z	0.065	0.004	4.115

<r²>	32.757
(<r²>)^1/2	5.723