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	hartrees
Energy at 0K	-788.473500
Energy at 298.15K	-788.475519
HF Energy	-788.473500
Nuclear repulsion energy	83.934384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2961	2612	33.09
2	A	1020	900	9.27
3	A	632	557	0.01
4	A	348	307	11.02
5	B	2963	2613	33.85
6	B	1026	905	12.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.044	-0.055
S2	0.000	-1.044	-0.055
H3	0.981	1.195	0.879
H4	-0.981	-1.195	0.879

	S1	S2	H3	H4
S1		2.0886	1.3624	2.6167
S2	2.0886		2.6167	1.3624
H3	1.3624	2.6167		3.0917
H4	2.6167	1.3624	3.0917

Number	Element	Mulliken
1	S	0.011
2	S	0.011
3	H	-0.011
4	H	-0.011

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBE1PBE/STO-3G

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	1.435	0.615	0.000
y	0.615	3.453	0.000
z	0.000	0.000	1.238

<r²>	55.880
(<r²>)^1/2	7.475

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)