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	hartrees
Energy at 0K	-474.593783
Energy at 298.15K	-474.596137
HF Energy	-474.593783
Nuclear repulsion energy	56.913366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3645	51.08
2	A	2597	2479	37.82
3	A	1256	1198	43.99
4	A	1023	977	3.24
5	A	766	731	48.73
6	A	526	502	117.91

Atom	x (Å)	y (Å)	z (Å)
S1	-0.581	-0.091	0.009
O2	1.089	0.027	-0.117
H3	-0.880	1.232	0.027
H4	1.458	0.006	0.771

	S1	O2	H3	H4
S1		1.6785	1.3557	2.1782
O2	1.6785		2.3125	0.9612
H3	1.3557	2.3125		2.7420
H4	2.1782	0.9612	2.7420

Number	Element	Mulliken
1	S	0.077
2	O	-0.660
3	H	0.150
4	H	0.433

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

using model chemistry: mPW1PW91/6-311G*

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
	-0.082	0.941	1.817	2.047
CHELPG
AIM
ESP

	x	y	z
x	3.464	-0.274	0.131
y	-0.274	2.743	0.014
z	0.131	0.014	2.055

<r²>	31.913
(<r²>)^1/2	5.649