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	hartrees
Energy at 0K	-797.624375
Energy at 298.15K	-797.626513
HF Energy	-797.624375
Nuclear repulsion energy	85.172848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2687	2687	0.79
2	A	904	904	0.23
3	A	530	530	0.02
4	A	458	458	14.38
5	B	2689	2689	3.37
6	B	906	906	5.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.028	-0.055
S2	0.000	-1.028	-0.055
H3	0.943	1.227	0.880
H4	-0.943	-1.227	0.880

	S1	S2	H3	H4
S1		2.0550	1.3429	2.6167
S2	2.0550		2.6167	1.3429
H3	1.3429	2.6167		3.0951
H4	2.6167	1.3429	3.0951

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: wB97X-D/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	4.421	0.402	0.000
y	0.402	7.385	0.000
z	0.000	0.000	4.387

<r²>	56.695
(<r²>)^1/2	7.530

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: wB97X-D/cc-pCVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)