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	hartrees
Energy at 0K	-474.658205
Energy at 298.15K	-474.660509
HF Energy	-474.658205
Nuclear repulsion energy	56.776123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3662	75.06
2	A	2605	2521	12.16
3	A	1197	1158	42.95
4	A	1009	977	1.63
5	A	758	733	58.40
6	A	468	453	75.22

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.090	0.010
O2	1.093	0.023	-0.118
H3	-0.870	1.232	0.012
H4	1.452	0.026	0.777

	S1	O2	H3	H4
S1		1.6844	1.3528	2.1782
O2	1.6844		2.3097	0.9641
H3	1.3528	2.3097		2.7268
H4	2.1782	0.9641	2.7268

Number	Element	Mulliken
1	S	0.169
2	O	-0.481
3	H	0.120
4	H	0.192

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

using model chemistry: B3LYP/aug-cc-pVTZ

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
	0.042	0.753	1.393	1.584
CHELPG
AIM
ESP

	x	y	z
x	4.895	-0.157	0.071
y	-0.157	4.019	0.006
z	0.071	0.006	4.054

<r²>	32.136
(<r²>)^1/2	5.669