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	hartrees
Energy at 0K	-1356.145286
Energy at 298.15K	-1356.145445
HF Energy	-1356.145286
Nuclear repulsion energy	244.149571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1118	1104	305.85
2	A₁	490	484	19.30
3	A₁	288	285	0.10
4	B₁	475	469	1.85
5	B₂	745	736	250.70
6	B₂	294	291	0.53

Atom	y (Å)	z (Å)
C1	0.000	0.139
S2	0.000	1.748
Cl3	1.431	-0.847
Cl4	-1.431	-0.847

	C1	S2	Cl3	Cl4
C1		1.6094	1.7376	1.7376
S2	1.6094		2.9636	2.9636
Cl3	1.7376	2.9636		2.8614
Cl4	1.7376	2.9636	2.8614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.573		S2	C1	Cl4	124.573
Cl3	C1	Cl4	110.854

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: PBEPBE/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	0.085
2	S	-0.102
3	Cl	0.009
4	Cl	0.009

	x	y	z	Total
	0.000	0.000	-0.614	0.614
CHELPG
AIM
ESP

<r²>	169.715
(<r²>)^1/2	13.027

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)