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	hartrees
Energy at 0K	-1349.435385
Energy at 298.15K	-1349.435363
HF Energy	-1349.435385
Nuclear repulsion energy	234.597838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1084	1075	306.81
2	A₁	430	426	23.05
3	A₁	268	266	0.90
4	B₁	428	424	2.59
5	B₂	660	654	293.10
6	B₂	279	276	0.91

Atom	y (Å)	z (Å)
C1	0.000	0.177
S2	0.000	1.814
Cl3	1.492	-0.885
Cl4	-1.492	-0.885

	C1	S2	Cl3	Cl4
C1		1.6376	1.8308	1.8308
S2	1.6376		3.0839	3.0839
Cl3	1.8308	3.0839		2.9833
Cl4	1.8308	3.0839	2.9833

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	125.437		S2	C1	Cl4	125.437
Cl3	C1	Cl4	109.126

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: PBEPBE/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
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Number	Element	Mulliken
1	C	-0.760
2	S	0.372
3	Cl	0.194
4	Cl	0.194

	x	y	z	Total
	0.000	0.000	-0.010	0.010
CHELPG
AIM
ESP

<r²>	182.514
(<r²>)^1/2	13.510

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)