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	hartrees
Energy at 0K	-1356.732642
Energy at 298.15K	-1356.732900
HF Energy	-1356.732642
Nuclear repulsion energy	244.539543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1183	1133	331.05
2	A₁	515	494	19.30
3	A₁	302	289	0.13
4	B₁	487	467	1.08
5	B₂	819	785	268.33
6	B₂	309	296	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.137
S2	0.000	1.744
Cl3	1.431	-0.845
Cl4	-1.431	-0.845

	C1	S2	Cl3	Cl4
C1		1.6075	1.7355	1.7355
S2	1.6075		2.9582	2.9582
Cl3	1.7355	2.9582		2.8627
Cl4	1.7355	2.9582	2.8627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.434		S2	C1	Cl4	124.434
Cl3	C1	Cl4	111.131

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: mPW1PW91/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	-0.175
2	S	0.050
3	Cl	0.063
4	Cl	0.063

	x	y	z	Total
	0.000	0.000	-0.578	0.578
CHELPG
AIM
ESP

<r²>	169.156
(<r²>)^1/2	13.006

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)