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	hartrees
Energy at 0K	-1356.791865
Energy at 298.15K	-1356.792000
HF Energy	-1356.791865
Nuclear repulsion energy	243.410262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1105	1088	314.65
2	A₁	475	467	22.56
3	A₁	290	285	0.02
4	B₁	472	465	1.65
5	B₂	704	693	251.97
6	B₂	295	290	1.18

Atom	y (Å)	z (Å)
C1	0.000	0.145
S2	0.000	1.752
Cl3	1.438	-0.850
Cl4	-1.438	-0.850

	C1	S2	Cl3	Cl4
C1		1.6068	1.7482	1.7482
S2	1.6068		2.9723	2.9723
Cl3	1.7482	2.9723		2.8751
Cl4	1.7482	2.9723	2.8751

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.685		S2	C1	Cl4	124.685
Cl3	C1	Cl4	110.630

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.067
2	S	0.078
3	Cl	-0.005
4	Cl	-0.005

	x	y	z	Total
	0.000	0.000	-0.515	0.515
CHELPG
AIM
ESP

<r²>	170.700
(<r²>)^1/2	13.065

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)