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	hartrees
Energy at 0K	-1350.354480
Energy at 298.15K	-1350.354496
HF Energy	-1350.354480
Nuclear repulsion energy	239.252090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1085	1078	306.64
2	A₁	440	437	27.61
3	A₁	282	281	0.28
4	B₁	454	451	1.85
5	B₂	624	620	275.01
6	B₂	289	287	3.05

Atom	y (Å)	z (Å)
C1	0.000	0.163
S2	0.000	1.777
Cl3	1.466	-0.865
Cl4	-1.466	-0.865

	C1	S2	Cl3	Cl4
C1		1.6141	1.7899	1.7899
S2	1.6141		3.0210	3.0210
Cl3	1.7899	3.0210		2.9311
Cl4	1.7899	3.0210	2.9311

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	125.036		S2	C1	Cl4	125.036
Cl3	C1	Cl4	109.928

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: BLYP/3-21G*

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	-0.366
2	S	0.155
3	Cl	0.106
4	Cl	0.106

	x	y	z	Total
	0.000	0.000	-0.219	0.219
CHELPG
AIM
ESP

<r²>	175.969
(<r²>)^1/2	13.265

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)