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	hartrees
Energy at 0K	-474.299589
Energy at 298.15K	-474.301900
HF Energy	-474.299589
Nuclear repulsion energy	56.090618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3540	39.12
2	A	2509	2468	61.53
3	A	1207	1187	39.50
4	A	969	953	2.34
5	A	733	721	40.99
6	A	514	506	87.79

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.092	0.007
O2	1.109	0.031	-0.119
H3	-0.910	1.240	0.040
H4	1.436	-0.012	0.805

	S1	O2	H3	H4
S1		1.7049	1.3716	2.1769
O2	1.7049		2.3583	0.9816
H3	1.3716	2.3583		2.7676
H4	2.1769	0.9816	2.7676

Number	Element	Mulliken
1	S	0.111
2	O	-0.622
3	H	0.093
4	H	0.418

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

using model chemistry: PBEPBEultrafine/6-31G*

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
	0.057	0.861	1.615	1.831
CHELPG
AIM
ESP

	x	y	z
x	3.545	-0.333	0.144
y	-0.333	2.722	0.002
z	0.144	0.002	2.222

<r²>	32.320
(<r²>)^1/2	5.685