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	hartrees
Energy at 0K	-797.275618
Energy at 298.15K	-797.277690
HF Energy	-797.275618
Nuclear repulsion energy	84.186628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2549	2532	2.43
2	A	858	852	0.01
3	A	501	497	0.12
4	A	440	437	12.86
5	B	2553	2535	7.70
6	B	858	852	6.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.039	-0.056
S2	0.000	-1.039	-0.056
H3	0.959	1.238	0.891
H4	-0.959	-1.238	0.891

	S1	S2	H3	H4
S1		2.0783	1.3618	2.6457
S2	2.0783		2.6457	1.3618
H3	1.3618	2.6457		3.1317
H4	2.6457	1.3618	3.1317

Number	Element	Mulliken
1	S	-0.110
2	S	-0.110
3	H	0.110
4	H	0.110

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBEPBEultrafine/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	4.530	0.437	0.000
y	0.437	7.621	0.000
z	0.000	0.000	4.486

<r²>	57.723
(<r²>)^1/2	7.598

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)