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	hartrees
Energy at 0K	-1356.801083
Energy at 298.15K	-1356.801285
HF Energy	-1356.801083
Nuclear repulsion energy	244.505541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1132	1097	322.18
2	A₁	496	480	19.78
3	A₁	295	285	0.02
4	B₁	485	470	1.51
5	B₂	762	738	234.78
6	B₂	304	294	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.142
S2	0.000	1.742
Cl3	1.433	-0.845
Cl4	-1.433	-0.845

	C1	S2	Cl3	Cl4
C1		1.6000	1.7399	1.7399
S2	1.6000		2.9571	2.9571
Cl3	1.7399	2.9571		2.8660
Cl4	1.7399	2.9571	2.8660

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.549		S2	C1	Cl4	124.549
Cl3	C1	Cl4	110.902

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.609
2	S	0.460
3	Cl	0.074
4	Cl	0.074

	x	y	z	Total
	0.000	0.000	-0.500	0.500
CHELPG
AIM
ESP

<r²>	169.635
(<r²>)^1/2	13.024

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)