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	hartrees
Energy at 0K	-474.652187
Energy at 298.15K	-474.654534
HF Energy	-474.652187
Nuclear repulsion energy	57.397817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3685	76.91
2	A	2641	2528	16.37
3	A	1213	1161	42.59
4	A	1023	979	2.26
5	A	801	767	56.52
6	A	498	476	77.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.575	-0.090	0.010
O2	1.079	0.021	-0.117
H3	-0.864	1.227	0.005
H4	1.431	0.036	0.775

	S1	O2	H3	H4
S1		1.6632	1.3483	2.1511
O2	1.6632		2.2906	0.9595
H3	1.3483	2.2906		2.6983
H4	2.1511	0.9595	2.6983

Number	Element	Mulliken
1	S	0.010
2	O	-0.349
3	H	0.109
4	H	0.230

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

using model chemistry: B1B95/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
	0.074	0.817	1.453	1.669
CHELPG
AIM
ESP

	x	y	z
x	3.963	-0.203	0.103
y	-0.203	3.239	0.001
z	0.103	0.001	2.718

<r²>	31.339
(<r²>)^1/2	5.598