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	hartrees
Energy at 0K	-797.421187
Energy at 298.15K	-797.422999
HF Energy	-797.421187
Nuclear repulsion energy	79.353652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2533	2533	25.66
2	A	851	851	1.60
3	A	458	458	0.01
4	A	254	254	37.41
5	B	2534	2534	34.13
6	B	822	822	3.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.115	-0.053
S2	0.000	-1.115	-0.053
H3	1.027	1.286	0.845
H4	-1.027	-1.286	0.845

	S1	S2	H3	H4
S1		2.2303	1.3745	2.7611
S2	2.2303		2.7611	1.3745
H3	1.3745	2.7611		3.2903
H4	2.7611	1.3745	3.2903

Number	Element	Mulliken
1	S	-0.084
2	S	-0.084
3	H	0.084
4	H	0.084

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: M06-2X/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
x	3.602	0.641	0.000
y	0.641	7.860	0.000
z	0.000	0.000	3.179

<r²>	63.986
(<r²>)^1/2	7.999

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)