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	hartrees
Energy at 0K	-1354.406205
Energy at 298.15K	-1354.406597
HF Energy	-1354.406205
Nuclear repulsion energy	247.387139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1253	1136	416.43
2	A₁	550	498	14.02
3	A₁	317	287	0.00
4	B₁	536	486	0.39
5	B₂	915	830	221.87
6	B₂	331	300	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.133
S2	0.000	1.715
Cl3	1.421	-0.830
Cl4	-1.421	-0.830

	C1	S2	Cl3	Cl4
C1		1.5823	1.7165	1.7165
S2	1.5823		2.9150	2.9150
Cl3	1.7165	2.9150		2.8420
Cl4	1.7165	2.9150	2.8420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.122		S2	C1	Cl4	124.122
Cl3	C1	Cl4	111.755

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HF/Def2TZVPP

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	0.054
2	S	-0.065
3	Cl	0.006
4	Cl	0.006

	x	y	z	Total
	0.000	0.000	-0.720	0.720
CHELPG
AIM
ESP

<r²>	166.465
(<r²>)^1/2	12.902

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)