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	hartrees
Energy at 0K	-474.568764
Energy at 298.15K	-474.571088
HF Energy	-474.568764
Nuclear repulsion energy	56.439352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3560	46.22
2	A	2600	2490	54.98
3	A	1239	1187	43.60
4	A	1004	962	3.32
5	A	753	721	43.56
6	A	509	487	94.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.091	0.007
O2	1.101	0.029	-0.118
H3	-0.894	1.232	0.036
H4	1.444	-0.007	0.791

	S1	O2	H3	H4
S1		1.6952	1.3587	2.1765
O2	1.6952		2.3344	0.9723
H3	1.3587	2.3344		2.7513
H4	2.1765	0.9723	2.7513

Number	Element	Mulliken
1	S	0.148
2	O	-0.655
3	H	0.084
4	H	0.423

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

using model chemistry: B3LYPultrafine/6-31G*

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
	-0.053	0.848	1.638	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.461	-0.315	0.148
y	-0.315	2.664	0.002
z	0.148	0.002	2.179

<r²>	32.079
(<r²>)^1/2	5.664