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	hartrees
Energy at 0K	-1356.311494
Energy at 298.15K	-1356.311754
HF Energy	-1356.311494
Nuclear repulsion energy	245.941125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1171	1126	334.13
2	A₁	517	497	18.14
3	A₁	299	287	0.09
4	B₁	494	475	1.09
5	B₂	814	782	250.58
6	B₂	307	295	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.136
S2	0.000	1.735
Cl3	1.422	-0.841
Cl4	-1.422	-0.841

	C1	S2	Cl3	Cl4
C1		1.5985	1.7256	1.7256
S2	1.5985		2.9422	2.9422
Cl3	1.7256	2.9422		2.8447
Cl4	1.7256	2.9422	2.8447

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.486		S2	C1	Cl4	124.486
Cl3	C1	Cl4	111.029

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HSEh1PBE/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	0.028
2	S	-0.042
3	Cl	0.007
4	Cl	0.007

	x	y	z	Total
	0.000	0.000	-0.635	0.635
CHELPG
AIM
ESP

<r²>	167.672
(<r²>)^1/2	12.949

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)