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	hartrees
Energy at 0K	-1356.752097
Energy at 298.15K	-1356.752374
HF Energy	-1356.752097
Nuclear repulsion energy	245.235183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1173	1119	377.89
2	A₁	515	492	22.45
3	A₁	309	295	0.02
4	B₁	501	478	2.97
5	B₂	809	772	288.35
6	B₂	317	303	0.73

Atom	y (Å)	z (Å)
C1	0.000	0.136
S2	0.000	1.735
Cl3	1.431	-0.841
Cl4	-1.431	-0.841

	C1	S2	Cl3	Cl4
C1		1.5992	1.7323	1.7323
S2	1.5992		2.9465	2.9465
Cl3	1.7323	2.9465		2.8613
Cl4	1.7323	2.9465	2.8613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.322		S2	C1	Cl4	124.322
Cl3	C1	Cl4	111.357

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: mPW1PW91/6-311G*

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	-0.350
2	S	0.158
3	Cl	0.096
4	Cl	0.096

	x	y	z	Total
	0.000	0.000	-0.553	0.553
CHELPG
AIM
ESP

<r²>	168.991
(<r²>)^1/2	13.000

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)