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	hartrees
Energy at 0K	-1356.217311
Energy at 298.15K	-1356.217592
HF Energy	-1356.217311
Nuclear repulsion energy	245.365297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1176	1127	380.13
2	A₁	518	496	22.16
3	A₁	310	297	0.02
4	B₁	501	480	2.98
5	B₂	815	781	287.85
6	B₂	317	304	0.68

Atom	y (Å)	z (Å)
C1	0.000	0.135
S2	0.000	1.735
Cl3	1.430	-0.840
Cl4	-1.430	-0.840

	C1	S2	Cl3	Cl4
C1		1.5996	1.7306	1.7306
S2	1.5996		2.9453	2.9453
Cl3	1.7306	2.9453		2.8591
Cl4	1.7306	2.9453	2.8591

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.309		S2	C1	Cl4	124.309
Cl3	C1	Cl4	111.382

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: PBE1PBE/6-311G*

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	-0.351
2	S	0.156
3	Cl	0.097
4	Cl	0.097

	x	y	z	Total
	0.000	0.000	-0.567	0.567
CHELPG
AIM
ESP

<r²>	168.901
(<r²>)^1/2	12.996

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)