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	hartrees
Energy at 0K	-474.636512
Energy at 298.15K	-474.638838
HF Energy	-474.636512
Nuclear repulsion energy	57.258441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3849	80.91
2	A	2647	2647	10.32
3	A	1209	1209	43.98
4	A	1024	1024	2.32
5	A	795	795	61.36
6	A	481	481	76.02

Atom	x (Å)	y (Å)	z (Å)
S1	-0.577	-0.090	0.010
O2	1.082	0.022	-0.117
H3	-0.865	1.229	0.011
H4	1.438	0.028	0.774

	S1	O2	H3	H4
S1		1.6677	1.3502	2.1586
O2	1.6677		2.2947	0.9603
H3	1.3502	2.2947		2.7080
H4	2.1586	0.9603	2.7080

Number	Element	Mulliken
1	S	-0.001
2	O	-0.563
3	H	0.293
4	H	0.271

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

using model chemistry: mPW1PW91/daug-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
	0.124	0.786	1.389	1.601
CHELPG
AIM
ESP

	x	y	z
x	4.779	-0.158	0.071
y	-0.158	3.989	0.007
z	0.071	0.007	4.013

<r²>	31.640
(<r²>)^1/2	5.625