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	hartrees
Energy at 0K	-474.354639
Energy at 298.15K	-474.357000
HF Energy	-474.354639
Nuclear repulsion energy	57.461445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3689	72.82
2	A	2646	2532	17.34
3	A	1235	1182	40.74
4	A	1029	985	2.61
5	A	805	770	52.39
6	A	518	496	79.83

Atom	x (Å)	y (Å)	z (Å)
S1	-0.573	-0.090	0.010
O2	1.078	0.024	-0.118
H3	-0.882	1.226	0.008
H4	1.422	0.034	0.781

	S1	O2	H3	H4
S1		1.6598	1.3519	2.1419
O2	1.6598		2.3025	0.9618
H3	1.3519	2.3025		2.7061
H4	2.1419	0.9618	2.7061

Number	Element	Mulliken
1	S	-0.075
2	O	-0.421
3	H	0.159
4	H	0.338

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

using model chemistry: PBE1PBE/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
	0.240	0.863	1.414	1.674
CHELPG
AIM
ESP

	x	y	z
x	3.710	-0.225	0.133
y	-0.225	3.021	0.000
z	0.133	0.000	2.716

<r²>	31.202
(<r²>)^1/2	5.586