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	hartrees
Energy at 0K	-1356.580047
Energy at 298.15K	-1356.580108
HF Energy	-1356.580047
Nuclear repulsion energy	235.870601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1101	1059	289.92
2	A₁	447	430	19.61
3	A₁	281	270	0.37
4	B₁	450	432	2.33
5	B₂	696	669	268.36
6	B₂	298	286	0.43

Atom	y (Å)	z (Å)
C1	0.000	0.165
S2	0.000	1.797
Cl3	1.491	-0.875
Cl4	-1.491	-0.875

	C1	S2	Cl3	Cl4
C1		1.6323	1.8178	1.8178
S2	1.6323		3.0599	3.0599
Cl3	1.8178	3.0599		2.9822
Cl4	1.8178	3.0599	2.9822

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.887		S2	C1	Cl4	124.887
Cl3	C1	Cl4	110.227

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYP/SDD

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	-0.507
2	S	0.317
3	Cl	0.095
4	Cl	0.095

	x	y	z	Total
	0.000	0.000	-0.095	0.095
CHELPG
AIM
ESP

<r²>	180.702
(<r²>)^1/2	13.443

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)