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	hartrees
Energy at 0K	-472.277384
Energy at 298.15K	-472.279737
HF Energy	-472.277384
Nuclear repulsion energy	56.459340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3319	16.65
2	A	2627	2495	49.23
3	A	1254	1191	42.24
4	A	1013	962	5.15
5	A	766	727	30.42
6	A	531	504	104.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.091	0.011
O2	1.097	0.025	-0.122
H3	-0.927	1.218	0.008
H4	1.474	0.038	0.798

	S1	O2	H3	H4
S1		1.6883	1.3538	2.2058
O2	1.6883		2.3525	0.9942
H3	1.3538	2.3525		2.7893
H4	2.2058	0.9942	2.7893

Number	Element	Mulliken
1	S	0.092
2	O	-0.578
3	H	0.107
4	H	0.379

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

using model chemistry: mPW1PW91/3-21G*

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
	0.062	0.956	1.801	2.039
CHELPG
AIM
ESP

	x	y	z
x	3.274	-0.373	0.240
y	-0.373	2.396	-0.005
z	0.240	-0.005	1.811

<r²>	32.014
(<r²>)^1/2	5.658