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	hartrees
Energy at 0K	-1356.724757
Energy at 298.15K	-1356.724952
HF Energy	-1356.724757
Nuclear repulsion energy	242.519186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1148	1114	318.27
2	A₁	493	479	20.77
3	A₁	295	286	0.11
4	B₁	475	461	0.83
5	B₂	770	747	268.23
6	B₂	302	293	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.144
S2	0.000	1.757
Cl3	1.444	-0.852
Cl4	-1.444	-0.852

	C1	S2	Cl3	Cl4
C1		1.6127	1.7544	1.7544
S2	1.6127		2.9818	2.9818
Cl3	1.7544	2.9818		2.8885
Cl4	1.7544	2.9818	2.8885

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.592		S2	C1	Cl4	124.592
Cl3	C1	Cl4	110.815

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.145
2	S	0.047
3	Cl	0.049
4	Cl	0.049

	x	y	z	Total
	0.000	0.000	-0.483	0.483
CHELPG
AIM
ESP

<r²>	171.597
(<r²>)^1/2	13.099

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)