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	hartrees
Energy at 0K	-797.527986
Energy at 298.15K	-797.530002
HF Energy	-797.527986
Nuclear repulsion energy	82.497532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2522	2502	24.06
2	A	865	858	0.19
3	A	459	455	0.90
4	A	427	424	16.02
5	B	2525	2504	33.44
6	B	867	860	15.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.050	-0.054
S2	0.000	-1.050	-0.054
H3	0.979	1.285	0.872
H4	-0.979	-1.285	0.872

	S1	S2	H3	H4
S1		2.0992	1.3678	2.6953
S2	2.0992		2.6953	1.3678
H3	1.3678	2.6953		3.2300
H4	2.6953	1.3678	3.2300

Number	Element	Mulliken
1	S	-0.113
2	S	-0.113
3	H	0.113
4	H	0.113

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: BLYP/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	3.627	0.498	0.000
y	0.498	6.950	0.000
z	0.000	0.000	3.562

<r²>	59.763
(<r²>)^1/2	7.731

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)