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	hartrees
Energy at 0K	-474.430665
Energy at 298.15K	-474.432845
HF Energy	-474.430665
Nuclear repulsion energy	53.533880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3463	31.71
2	A	2487	2382	66.57
3	A	1210	1159	41.60
4	A	909	871	2.15
5	A	691	662	13.78
6	A	393	376	138.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.627	-0.092	-0.004
O2	1.173	0.058	-0.110
H3	-0.882	1.254	0.180
H4	1.522	-0.237	0.760

	S1	O2	H3	H4
S1		1.8090	1.3824	2.2846
O2	1.8090		2.3955	0.9824
H3	1.3824	2.3955		2.8874
H4	2.2846	0.9824	2.8874

Number	Element	Mulliken
1	S	0.202
2	O	-0.667
3	H	0.071
4	H	0.395

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

using model chemistry: B3PW91/6-31G

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
	-0.411	0.601	2.015	2.143
CHELPG
AIM
ESP

	x	y	z
x	3.913	-0.339	0.109
y	-0.339	2.626	0.009
z	0.109	0.009	1.808

<r²>	34.681
(<r²>)^1/2	5.889