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	hartrees
Energy at 0K	-1341.755693
Energy at 298.15K	-1341.755681
HF Energy	-1341.755693
Nuclear repulsion energy	236.034373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1336	1192	187.43
2	A₁	506	451	17.10
3	A₁	274	244	2.29
4	B₁	442	395	1.20
5	B₂	823	735	245.66
6	B₂	302	269	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.203
S2	0.000	1.794
Cl3	1.488	-0.880
Cl4	-1.488	-0.880

	C1	S2	Cl3	Cl4
C1		1.5912	1.8404	1.8404
S2	1.5912		3.0603	3.0603
Cl3	1.8404	3.0603		2.9762
Cl4	1.8404	3.0603	2.9762

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	126.044		S2	C1	Cl4	126.044
Cl3	C1	Cl4	107.912

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYP/STO-3G

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	-0.071
2	S	0.245
3	Cl	-0.087
4	Cl	-0.087

	x	y	z	Total
	0.000	0.000	1.897	1.897
CHELPG
AIM
ESP

<r²>	178.099
(<r²>)^1/2	13.345

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)