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	hartrees
Energy at 0K	-474.637173
Energy at 298.15K	-474.639464
HF Energy	-474.637173
Nuclear repulsion energy	56.246348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3642	64.60
2	A	2588	2493	24.35
3	A	1170	1127	37.66
4	A	1004	967	1.99
5	A	739	712	49.36
6	A	468	450	98.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.590	-0.090	0.007
O2	1.106	0.027	-0.117
H3	-0.867	1.239	0.035
H4	1.455	-0.010	0.782

	S1	O2	H3	H4
S1		1.7043	1.3583	2.1883
O2	1.7043		2.3208	0.9657
H3	1.3583	2.3208		2.7407
H4	2.1883	0.9657	2.7407

Number	Element	Mulliken
1	S	0.084
2	O	-0.460
3	H	0.082
4	H	0.294

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

using model chemistry: B3LYPultrafine/TZVP

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
	-0.254	0.855	1.704	1.924
CHELPG
AIM
ESP

	x	y	z
x	3.854	-0.233	0.067
y	-0.233	2.972	0.009
z	0.067	0.009	2.242

<r²>	32.439
(<r²>)^1/2	5.695