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	hartrees
Energy at 0K	-797.564970
Energy at 298.15K	-797.567095
HF Energy	-797.564970
Nuclear repulsion energy	85.114576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2640	2640	1.19
2	A	898	898	0.07
3	A	524	524	0.05
4	A	451	451	13.57
5	B	2643	2643	4.79
6	B	899	899	6.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.028	-0.055
S2	0.000	-1.028	-0.055
H3	0.948	1.230	0.881
H4	-0.948	-1.230	0.881

	S1	S2	H3	H4
S1		2.0550	1.3478	2.6212
S2	2.0550		2.6212	1.3478
H3	1.3478	2.6212		3.1054
H4	2.6212	1.3478	3.1054

Number	Element	Mulliken
1	S	-0.130
2	S	-0.130
3	H	0.130
4	H	0.130

All results from a given calculation for H₂S₂ (Disulfane)

using model chemistry: B3PW91/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	4.464	0.415	0.000
y	0.415	7.433	0.000
z	0.000	0.000	4.423

<r²>	56.736
(<r²>)^1/2	7.532

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B3PW91/cc-pCVTZ

States and conformations

All results from a given calculation for H₂S₂ (Disulfane)