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	hartrees
Energy at 0K	-1356.032856
Energy at 298.15K	-1356.033022
HF Energy	-1356.032856
Nuclear repulsion energy	242.423251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1120	1105	329.25
2	A₁	488	482	21.54
3	A₁	295	291	0.27
4	B₁	475	469	1.26
5	B₂	749	739	285.04
6	B₂	300	296	0.82

Atom	y (Å)	z (Å)
C1	0.000	0.142
S2	0.000	1.759
Cl3	1.443	-0.853
Cl4	-1.443	-0.853

	C1	S2	Cl3	Cl4
C1		1.6177	1.7528	1.7528
S2	1.6177		2.9846	2.9846
Cl3	1.7528	2.9846		2.8864
Cl4	1.7528	2.9846	2.8864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.578		S2	C1	Cl4	124.578
Cl3	C1	Cl4	110.845

All results from a given calculation for Cl₂CS (Thiophosgene)

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

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	-0.305
2	S	0.069
3	Cl	0.118
4	Cl	0.118

	x	y	z	Total
	0.000	0.000	-0.618	0.618
CHELPG
AIM
ESP

<r²>	171.852
(<r²>)^1/2	13.109

All results from a given calculation for Cl2CS (Thiophosgene)

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

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)