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	hartrees
Energy at 0K	-474.650828
Energy at 298.15K	-474.653171
HF Energy	-474.650828
Nuclear repulsion energy	57.590896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3868	85.09
2	A	2652	2652	10.28
3	A	1203	1203	45.04
4	A	1029	1029	2.56
5	A	799	799	66.97
6	A	496	496	79.76

Atom	x (Å)	y (Å)	z (Å)
S1	-0.573	-0.089	0.010
O2	1.074	0.022	-0.117
H3	-0.860	1.224	0.009
H4	1.439	0.030	0.769

	S1	O2	H3	H4
S1		1.6562	1.3446	2.1546
O2	1.6562		2.2812	0.9589
H3	1.3446	2.2812		2.7002
H4	2.1546	0.9589	2.7002

Number	Element	Mulliken
1	S	-0.041
2	O	-0.370
3	H	0.143
4	H	0.268

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

using model chemistry: B1B95/6-311+G(3df,2p)

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
	0.152	0.779	1.409	1.618
CHELPG
AIM
ESP

	x	y	z
x	4.501	-0.144	0.065
y	-0.144	3.690	0.003
z	0.065	0.003	3.668

<r²>	31.393
(<r²>)^1/2	5.603