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	hartrees
Energy at 0K	-797.286749
Energy at 298.15K	-797.288841
HF Energy	-797.286749
Nuclear repulsion energy	84.584499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2554	2554	2.47
2	A	865	865	0.00
3	A	504	504	0.15
4	A	449	449	12.28
5	B	2558	2558	8.12
6	B	867	867	7.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.033	-0.056
S2	0.000	-1.033	-0.056
H3	0.956	1.238	0.890
H4	-0.956	-1.238	0.890

	S1	S2	H3	H4
S1		2.0666	1.3602	2.6396
S2	2.0666		2.6396	1.3602
H3	1.3602	2.6396		3.1289
H4	2.6396	1.3602	3.1289

Number	Element	Mulliken
1	S	-0.132
2	S	-0.132
3	H	0.132
4	H	0.132

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBE/cc-pCVTZ

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	4.561	0.445	0.000
y	0.445	7.606	0.000
z	0.000	0.000	4.517

<r²>	57.290
(<r²>)^1/2	7.569

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBE/cc-pCVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)