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	hartrees
Energy at 0K	-797.658553
Energy at 298.15K	-797.660629
HF Energy	-797.658553
Nuclear repulsion energy	84.039570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2628	2543	0.61
2	A	887	858	0.07
3	A	497	481	0.00
4	A	428	414	12.26
5	B	2630	2545	3.00
6	B	887	859	5.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.038	-0.054
S2	0.000	-1.038	-0.054
H3	0.968	1.240	0.865
H4	-0.968	-1.240	0.865

	S1	S2	H3	H4
S1		2.0761	1.3495	2.6399
S2	2.0761		2.6399	1.3495
H3	1.3495	2.6399		3.1455
H4	2.6399	1.3495	3.1455

Number	Element	Mulliken
1	S	-0.120
2	S	-0.120
3	H	0.120
4	H	0.120

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	5.821	0.361	0.000
y	0.361	8.611	0.000
z	0.000	0.000	5.788

<r²>	58.165
(<r²>)^1/2	7.627

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)