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	hartrees
Energy at 0K	-472.218268
Energy at 298.15K	-472.220613
HF Energy	-472.218268
Nuclear repulsion energy	56.245935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3453	3312	13.01
2	A	2596	2491	53.09
3	A	1247	1196	41.34
4	A	1003	963	4.88
5	A	750	720	29.05
6	A	531	510	101.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.092	0.010
O2	1.102	0.026	-0.122
H3	-0.932	1.221	0.010
H4	1.474	0.035	0.803

	S1	O2	H3	H4
S1		1.6954	1.3576	2.2096
O2	1.6954		2.3622	0.9973
H3	1.3576	2.3622		2.7970
H4	2.2096	0.9973	2.7970

Number	Element	Mulliken
1	S	0.088
2	O	-0.568
3	H	0.105
4	H	0.376

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

using model chemistry: B3PW91/3-21G*

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
	0.074	0.939	1.795	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.314	-0.378	0.243
y	-0.378	2.412	-0.006
z	0.243	-0.006	1.822

<r²>	32.169
(<r²>)^1/2	5.672