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	hartrees
Energy at 0K	-793.813612
Energy at 298.15K	-793.815631
HF Energy	-793.813612
Nuclear repulsion energy	83.004373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2524	2508	17.64
2	A	874	868	0.22
3	A	449	446	3.40
4	A	427	424	12.93
5	B	2527	2511	25.39
6	B	882	876	13.76

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.056	-0.056
S2	0.000	-1.056	-0.056
H3	0.960	1.267	0.894
H4	-0.960	-1.267	0.894

	S1	S2	H3	H4
S1		2.1118	1.3671	2.6867
S2	2.1118		2.6867	1.3671
H3	1.3671	2.6867		3.1786
H4	2.6867	1.3671	3.1786

Number	Element	Mulliken
1	S	-0.139
2	S	-0.139
3	H	0.139
4	H	0.139

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: BLYP/3-21G*

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	3.357	0.553	0.000
y	0.553	6.629	0.000
z	0.000	0.000	3.287

<r²>	59.223
(<r²>)^1/2	7.696

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)