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	hartrees
Energy at 0K	-474.557787
Energy at 298.15K	-474.560082
HF Energy	-474.557787
Nuclear repulsion energy	56.178423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3610	41.16
2	A	2486	2472	30.01
3	A	1189	1183	34.12
4	A	971	966	1.34
5	A	712	708	40.22
6	A	497	494	69.17

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.092	0.009
O2	1.107	0.025	-0.119
H3	-0.904	1.240	0.014
H4	1.438	0.025	0.799

	S1	O2	H3	H4
S1		1.7029	1.3693	2.1765
O2	1.7029		2.3531	0.9760
H3	1.3693	2.3531		2.7524
H4	2.1765	0.9760	2.7524

Number	Element	Mulliken
1	S	-0.085
2	O	-0.350
3	H	0.134
4	H	0.301

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

using model chemistry: BLYP/6-31G(2df,p)

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
	0.184	0.785	1.375	1.594
CHELPG
AIM
ESP

	x	y	z
x	3.938	-0.239	0.155
y	-0.239	3.087	-0.001
z	0.155	-0.001	2.765

<r²>	32.193
(<r²>)^1/2	5.674