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	hartrees
Energy at 0K	-474.655600
Energy at 298.15K	-474.657915
HF Energy	-474.655600
Nuclear repulsion energy	57.055517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3798	71.53
2	A	2604	2604	17.99
3	A	1202	1202	41.90
4	A	1019	1019	1.82
5	A	763	763	59.18
6	A	481	481	78.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.579	-0.090	0.010
O2	1.087	0.020	-0.118
H3	-0.871	1.228	0.001
H4	1.447	0.042	0.775

	S1	O2	H3	H4
S1		1.6743	1.3501	2.1699
O2	1.6743		2.3036	0.9632
H3	1.3501	2.3036		2.7168
H4	2.1699	0.9632	2.7168

Number	Element	Mulliken
1	S	0.019
2	O	-0.329
3	H	0.102
4	H	0.208

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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
	0.022	0.816	1.476	1.687
CHELPG
AIM
ESP

	x	y	z
x	4.128	-0.187	0.080
y	-0.187	3.301	0.000
z	0.080	0.000	2.739

<r²>	31.755
(<r²>)^1/2	5.635