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	hartrees
Energy at 0K	-474.465302
Energy at 298.15K	-474.467613
HF Energy	-474.322601
Nuclear repulsion energy	56.894310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3650	78.82
2	A	2653	2549	10.39
3	A	1201	1154	42.21
4	A	1021	981	1.80
5	A	766	736	58.62
6	A	470	451	74.84

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.089	0.009
O2	1.091	0.022	-0.118
H3	-0.863	1.228	0.012
H4	1.445	0.024	0.779

	S1	O2	H3	H4
S1		1.6815	1.3474	2.1709
O2	1.6815		2.3004	0.9636
H3	1.3474	2.3004		2.7139
H4	2.1709	0.9636	2.7139

Number	Element	Mulliken
1	S	0.124
2	O	-0.477
3	H	0.145
4	H	0.208

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

using model chemistry: B2PLYP/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
	0.028	0.764	1.394	1.590
CHELPG
AIM
ESP

	x	y	z
x	4.855	-0.150	0.069
y	-0.150	3.973	0.005
z	0.069	0.005	4.000

<r²>	32.063
(<r²>)^1/2	5.662