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	hartrees
Energy at 0K	-474.592008
Energy at 298.15K	-474.594344
HF Energy	-474.592008
Nuclear repulsion energy	57.017772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3655	59.52
2	A	2593	2502	22.45
3	A	1224	1181	39.07
4	A	1018	983	2.26
5	A	766	739	48.31
6	A	507	489	77.18

Atom	x (Å)	y (Å)	z (Å)
S1	-0.578	-0.091	0.009
O2	1.088	0.024	-0.118
H3	-0.888	1.229	0.010
H4	1.433	0.031	0.783

	S1	O2	H3	H4
S1		1.6750	1.3552	2.1586
O2	1.6750		2.3175	0.9649
H3	1.3552	2.3175		2.7238
H4	2.1586	0.9649	2.7238

Number	Element	Mulliken
1	S	-0.068
2	O	-0.394
3	H	0.142
4	H	0.319

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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
	0.173	0.826	1.409	1.642
CHELPG
AIM
ESP

	x	y	z
x	3.778	-0.227	0.144
y	-0.227	3.023	-0.000
z	0.144	-0.000	2.710

<r²>	31.558
(<r²>)^1/2	5.618