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	hartrees
Energy at 0K	-1356.601438
Energy at 298.15K	-1356.601514
HF Energy	-1356.601438
Nuclear repulsion energy	240.081696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1082	1073	321.61
2	A₁	463	459	23.86
3	A₁	287	284	0.18
4	B₁	462	458	0.82
5	B₂	692	687	285.66
6	B₂	292	290	1.56

Atom	y (Å)	z (Å)
C1	0.000	0.140
S2	0.000	1.767
Cl3	1.456	-0.856
Cl4	-1.456	-0.856

	C1	S2	Cl3	Cl4
C1		1.6274	1.7642	1.7642
S2	1.6274		3.0005	3.0005
Cl3	1.7642	3.0005		2.9124
Cl4	1.7642	3.0005	2.9124

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.373		S2	C1	Cl4	124.373
Cl3	C1	Cl4	111.254

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: BLYP/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
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Number	Element	Mulliken
1	C	-0.235
2	S	0.055
3	Cl	0.090
4	Cl	0.090

	x	y	z	Total
	0.000	0.000	-0.491	0.491
CHELPG
AIM
ESP

<r²>	174.780
(<r²>)^1/2	13.220

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)