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	hartrees
Energy at 0K	-1250.610375
Energy at 298.15K	-1250.610609
Nuclear repulsion energy	181.834797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	674	646	30.32
2	A'	385	369	93.17
3	A'	209	200	5.95

Atom	x (Å)	y (Å)
Cl1	-1.597	-0.631
S2	0.000	0.773
S3	1.696	-0.102

	Cl1	S2	S3
Cl1		2.1261	3.3354
S2	2.1261		1.9085
S3	3.3354	1.9085

Number	Element	Mulliken
1	Cl	-0.165
2	S	0.182
3	S	-0.017

All results from a given calculation for ClS₂ (Sulfur chloride)

using model chemistry: B3PW91/3-21G*

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	Total
	0.702	0.817	0.000	1.077
CHELPG
AIM
ESP

<r²>	129.930
(<r²>)^1/2	11.399

All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for ClS₂ (Sulfur chloride)