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	hartrees
Energy at 0K	-797.344894
Energy at 298.15K	-797.346985
HF Energy	-797.344894
Nuclear repulsion energy	84.118659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2648	2547	0.33
2	A	882	849	0.05
3	A	523	503	0.00
4	A	428	412	14.80
5	B	2650	2550	2.62
6	B	879	846	3.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.041	-0.056
S2	0.000	-1.041	-0.056
H3	0.961	1.229	0.888
H4	-0.961	-1.229	0.888

	S1	S2	H3	H4
S1		2.0816	1.3599	2.6390
S2	2.0816		2.6390	1.3599
H3	1.3599	2.6390		3.1198
H4	2.6390	1.3599	3.1198

Number	Element	Mulliken
1	S	-0.185
2	S	-0.185
3	H	0.185
4	H	0.185

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	5.590	0.375	0.000
y	0.375	8.289	0.000
z	0.000	0.000	5.562

<r²>	57.913
(<r²>)^1/2	7.610

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)