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	hartrees
Energy at 0K	-21.493486
Energy at 298.15K	-21.495686
HF Energy	-21.493486
Nuclear repulsion energy	16.335756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2692	2692	18.24
2	A	930	930	1.19
3	A	549	549	21.13
4	A	530	530	1.07
5	B	2694	2694	25.31
6	B	931	931	13.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.046	-0.056
S2	0.000	-1.046	-0.056
H3	0.956	1.242	0.892
H4	-0.956	-1.242	0.892

	S1	S2	H3	H4
S1		2.0920	1.3602	2.6544
S2	2.0920		2.6544	1.3602
H3	1.3602	2.6544		3.1340
H4	2.6544	1.3602	3.1340

Number	Element	Mulliken
1	S	-0.134
2	S	-0.134
3	H	0.134
4	H	0.134

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: wB97X-D/CEP-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
x	3.083	0.445	0.000
y	0.445	6.815	0.000
z	0.000	0.000	3.030

<r²>	35.385
(<r²>)^1/2	5.949

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)