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	hartrees
Energy at 0K	-474.606174
Energy at 298.15K	-474.608518
HF Energy	-474.606174
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3893	86.75
2	A	2685	2685	10.26
3	A	1217	1217	47.75
4	A	1048	1048	2.78
5	A	805	805	69.12
6	A	489	489	81.54

Atom	x (Å)	y (Å)	z (Å)
S1	-0.573	-0.089	0.010
O2	1.074	0.022	-0.117
H3	-0.864	1.223	0.007
H4	1.442	0.035	0.768

	S1	O2	H3	H4
S1		1.6558	1.3448	2.1561
O2	1.6558		2.2838	0.9588
H3	1.3448	2.2838		2.7034
H4	2.1561	0.9588	2.7034

Number	Element	Mulliken
1	S	-0.034
2	O	-0.364
3	H	0.139
4	H	0.259

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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
	0.150	0.819	1.421	1.647
CHELPG
AIM
ESP

	x	y	z
x	4.494	-0.141	0.060
y	-0.141	3.700	0.003
z	0.060	0.003	3.680

<r²>	31.392
(<r²>)^1/2	5.603