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	hartrees
Energy at 0K	-474.658198
Energy at 298.15K	-474.660499
HF Energy	-474.658198
Nuclear repulsion energy	56.777345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3661	75.00
2	A	2603	2518	12.14
3	A	1194	1155	42.81
4	A	1010	977	1.64
5	A	757	732	58.57
6	A	465	449	75.23

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.090	0.009
O2	1.093	0.023	-0.118
H3	-0.871	1.232	0.013
H4	1.452	0.025	0.777

	S1	O2	H3	H4
S1		1.6844	1.3527	2.1782
O2	1.6844		2.3097	0.9641
H3	1.3527	2.3097		2.7271
H4	2.1782	0.9641	2.7271

Number	Element	Mulliken
1	S	0.169
2	O	-0.481
3	H	0.120
4	H	0.192

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

using model chemistry: B3LYPultrafine/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
	0.042	0.751	1.393	1.583
CHELPG
AIM
ESP

	x	y	z
x	4.895	-0.156	0.071
y	-0.156	4.019	0.005
z	0.071	0.005	4.054

<r²>	32.135
(<r²>)^1/2	5.669