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	hartrees
Energy at 0K	-474.322914
Energy at 298.15K	-474.325235
HF Energy	-474.322914
Nuclear repulsion energy	56.651680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3638	51.54
2	A	2518	2492	24.73
3	A	1187	1175	34.54
4	A	981	971	1.31
5	A	748	740	44.47
6	A	509	504	71.21

Atom	x (Å)	y (Å)	z (Å)
S1	-0.581	-0.092	0.009
O2	1.096	0.025	-0.119
H3	-0.900	1.238	0.011
H4	1.424	0.029	0.798

	S1	O2	H3	H4
S1		1.6855	1.3674	2.1575
O2	1.6855		2.3389	0.9742
H3	1.3674	2.3389		2.7347
H4	2.1575	0.9742	2.7347

Number	Element	Mulliken
1	S	-0.103
2	O	-0.368
3	H	0.152
4	H	0.319

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

using model chemistry: PBEPBEultrafine/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
	0.269	0.826	1.378	1.629
CHELPG
AIM
ESP

	x	y	z
x	3.870	-0.240	0.144
y	-0.240	3.093	-0.000
z	0.144	-0.000	2.775

<r²>	31.789
(<r²>)^1/2	5.638