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	hartrees
Energy at 0K	-1356.037605
Energy at 298.15K	-1356.037772
HF Energy	-1356.037605
Nuclear repulsion energy	242.367045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1114	1101	334.06
2	A₁	487	481	22.51
3	A₁	294	291	0.16
4	B₁	476	471	2.49
5	B₂	742	734	283.01
6	B₂	301	297	1.24

Atom	y (Å)	z (Å)
C1	0.000	0.141
S2	0.000	1.760
Cl3	1.444	-0.853
Cl4	-1.444	-0.853

	C1	S2	Cl3	Cl4
C1		1.6181	1.7532	1.7532
S2	1.6181		2.9850	2.9850
Cl3	1.7532	2.9850		2.8878
Cl4	1.7532	2.9850	2.8878

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.556		S2	C1	Cl4	124.556
Cl3	C1	Cl4	110.888

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: PBEPBE/6-31+G**

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	-0.335
2	S	-0.069
3	Cl	0.202
4	Cl	0.202

	x	y	z	Total
	0.000	0.000	-0.544	0.544
CHELPG
AIM
ESP

<r²>	172.289
(<r²>)^1/2	13.126

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)