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	hartrees
Energy at 0K	-1356.734757
Energy at 298.15K	-1356.734949
HF Energy	-1356.734757
Nuclear repulsion energy	242.677705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1141	1107	323.08
2	A₁	494	480	20.18
3	A₁	293	285	0.04
4	B₁	474	460	1.40
5	B₂	765	742	244.13
6	B₂	300	291	0.30

Atom	y (Å)	z (Å)
C1	0.000	0.144
S2	0.000	1.756
Cl3	1.442	-0.852
Cl4	-1.442	-0.852

	C1	S2	Cl3	Cl4
C1		1.6126	1.7529	1.7529
S2	1.6126		2.9807	2.9807
Cl3	1.7529	2.9807		2.8850
Cl4	1.7529	2.9807	2.8850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.621		S2	C1	Cl4	124.621
Cl3	C1	Cl4	110.758

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYPultrafine/aug-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	-0.396
2	S	0.270
3	Cl	0.063
4	Cl	0.063

	x	y	z	Total
	0.000	0.000	-0.498	0.498
CHELPG
AIM
ESP

<r²>	171.888
(<r²>)^1/2	13.111

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)