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	hartrees
Energy at 0K	-1356.134962
Energy at 298.15K	-1356.135241
HF Energy	-1356.134962
Nuclear repulsion energy	245.116167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1173	1121	356.23
2	A₁	521	497	19.94
3	A₁	307	293	0.17
4	B₁	499	477	1.69
5	B₂	827	790	269.70
6	B₂	315	301	0.31

Atom	y (Å)	z (Å)
C1	0.000	0.134
S2	0.000	1.739
Cl3	1.429	-0.842
Cl4	-1.429	-0.842

	C1	S2	Cl3	Cl4
C1		1.6047	1.7307	1.7307
S2	1.6047		2.9499	2.9499
Cl3	1.7307	2.9499		2.8589
Cl4	1.7307	2.9499	2.8589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.317		S2	C1	Cl4	124.317
Cl3	C1	Cl4	111.365

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: PBE1PBE/6-31+G**

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	-0.283
2	S	-0.112
3	Cl	0.198
4	Cl	0.198

	x	y	z	Total
	0.000	0.000	-0.604	0.604
CHELPG
AIM
ESP

<r²>	168.988
(<r²>)^1/2	13.000

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)