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	hartrees
Energy at 0K	-1356.101977
Energy at 298.15K	-1356.102132
HF Energy	-1356.101977
Nuclear repulsion energy	237.971243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1129	1080	311.19
2	A₁	471	451	20.21
3	A₁	291	279	0.90
4	B₁	473	452	1.38
5	B₂	750	717	274.92
6	B₂	306	293	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.152
S2	0.000	1.786
Cl3	1.475	-0.867
Cl4	-1.475	-0.867

	C1	S2	Cl3	Cl4
C1		1.6339	1.7929	1.7929
S2	1.6339		3.0356	3.0356
Cl3	1.7929	3.0356		2.9502
Cl4	1.7929	3.0356	2.9502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.642		S2	C1	Cl4	124.642
Cl3	C1	Cl4	110.716

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HSEh1PBE/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	-0.627
2	S	0.247
3	Cl	0.190
4	Cl	0.190

	x	y	z	Total
	0.000	0.000	-0.304	0.304
CHELPG
AIM
ESP

<r²>	178.083
(<r²>)^1/2	13.345

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)