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	hartrees
Energy at 0K	-797.342481
Energy at 298.15K	-797.344599
HF Energy	-797.342481
Nuclear repulsion energy	84.976051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2664	2562	0.12
2	A	899	864	0.13
3	A	532	511	0.00
4	A	440	423	13.44
5	B	2666	2564	2.39
6	B	898	863	5.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.030	-0.055
S2	0.000	-1.030	-0.055
H3	0.951	1.226	0.881
H4	-0.951	-1.226	0.881

	S1	S2	H3	H4
S1		2.0591	1.3488	2.6209
S2	2.0591		2.6209	1.3488
H3	1.3488	2.6209		3.1042
H4	2.6209	1.3488	3.1042

Number	Element	Mulliken
1	S	-0.145
2	S	-0.145
3	H	0.145
4	H	0.145

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: PBE1PBE/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	5.702	0.365	0.000
y	0.365	8.366	0.000
z	0.000	0.000	5.666

<r²>	57.034
(<r²>)^1/2	7.552

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)