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	hartrees
Energy at 0K	-1356.701415
Energy at 298.15K	-1356.701504
HF Energy	-1356.701415
Nuclear repulsion energy	240.306862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1079	1075	357.87
2	A₁	457	455	28.49
3	A₁	289	288	0.01
4	B₁	464	462	3.42
5	B₂	669	667	304.14
6	B₂	294	293	3.64

Atom	y (Å)	z (Å)
C1	0.000	0.153
S2	0.000	1.769
Cl3	1.460	-0.859
Cl4	-1.460	-0.859

	C1	S2	Cl3	Cl4
C1		1.6158	1.7768	1.7768
S2	1.6158		3.0065	3.0065
Cl3	1.7768	3.0065		2.9208
Cl4	1.7768	3.0065	2.9208

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.724		S2	C1	Cl4	124.724
Cl3	C1	Cl4	110.553

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: BLYP/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	-0.331
2	S	0.164
3	Cl	0.084
4	Cl	0.084

	x	y	z	Total
	0.000	0.000	-0.316	0.316
CHELPG
AIM
ESP

<r²>	175.202
(<r²>)^1/2	13.236

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)