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	hartrees
Energy at 0K	-1317.970569
Energy at 298.15K	-1317.970801
HF Energy	-1317.970569
Nuclear repulsion energy	185.844798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	489	481	11.03
2	A₁	189	186	0.82
3	B₂	474	466	90.46

Atom	y (Å)	z (Å)
S1	0.000	0.851
Cl2	1.644	-0.400
Cl3	-1.644	-0.400

	S1	Cl2	Cl3
S1		2.0661	2.0661
Cl2	2.0661		3.2879
Cl3	2.0661	3.2879

Number	Element	Mulliken
1	S	0.169
2	Cl	-0.085
3	Cl	-0.085

All results from a given calculation for SCl₂ (Sulfur dichloride)

using model chemistry: PBEPBEultrafine/6-31G*

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	2.754	0.000	0.000
y	0.000	8.789	-0.007
z	0.000	-0.007	4.862

<r²>	132.389
(<r²>)^1/2	11.506

All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for SCl₂ (Sulfur dichloride)