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	hartrees
Energy at 0K	-1356.784164
Energy at 298.15K	-1356.784364
HF Energy	-1356.784164
Nuclear repulsion energy	244.030908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1138	1100	327.28
2	A₁	494	477	20.58
3	A₁	294	284	0.06
4	B₁	484	468	0.96
5	B₂	760	734	253.14
6	B₂	302	292	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.144
S2	0.000	1.746
Cl3	1.435	-0.847
Cl4	-1.435	-0.847

	C1	S2	Cl3	Cl4
C1		1.6018	1.7440	1.7440
S2	1.6018		2.9632	2.9632
Cl3	1.7440	2.9632		2.8709
Cl4	1.7440	2.9632	2.8709

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.607		S2	C1	Cl4	124.607
Cl3	C1	Cl4	110.785

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.013
2	S	-0.018
3	Cl	0.002
4	Cl	0.002

	x	y	z	Total
	0.000	0.000	-0.515	0.515
CHELPG
AIM
ESP

<r²>	170.054
(<r²>)^1/2	13.040

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)