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	hartrees
Energy at 0K	-793.635966
Energy at 298.15K	-793.637832
HF Energy	-793.635966
Nuclear repulsion energy	77.560072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2433	2348	21.89
2	A	821	792	0.53
3	A	424	409	0.11
4	A	332	320	31.00
5	B	2434	2349	27.07
6	B	804	776	1.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.147	-0.055
S2	0.000	-1.147	-0.055
H3	1.008	1.287	0.875
H4	-1.008	-1.287	0.875

	S1	S2	H3	H4
S1		2.2940	1.3785	2.7936
S2	2.2940		2.7936	1.3785
H3	1.3785	2.7936		3.2689
H4	2.7936	1.3785	3.2689

Number	Element	Mulliken
1	S	-0.105
2	S	-0.105
3	H	0.105
4	H	0.105

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B3LYPultrafine/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	3.201	0.591	0.000
y	0.591	7.794	0.000
z	0.000	0.000	2.892

<r²>	66.318
(<r²>)^1/2	8.144

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)