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	hartrees
Energy at 0K	-795.534095
Energy at 298.15K	-795.536154
HF Energy	-795.534095
Nuclear repulsion energy	84.192010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2562	2530	1.39
2	A	849	838	0.10
3	A	494	488	0.41
4	A	441	436	21.07
5	B	2565	2533	5.34
6	B	842	831	12.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.036	-0.054
S2	0.000	-1.036	-0.054
H3	0.984	1.238	0.867
H4	-0.984	-1.238	0.867

	S1	S2	H3	H4
S1		2.0713	1.3631	2.6435
S2	2.0713		2.6435	1.3631
H3	1.3631	2.6435		3.1634
H4	2.6435	1.3631	3.1634

Number	Element	Mulliken
1	S	-0.122
2	S	-0.122
3	H	0.122
4	H	0.122

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: LSDA/6-311G**

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	3.938	0.333	0.000
y	0.333	6.988	0.000
z	0.000	0.000	3.897

<r²>	58.290
(<r²>)^1/2	7.635

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)