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	hartrees
Energy at 0K	-1356.665570
Energy at 298.15K	-1356.665844
HF Energy	-1356.665570
Nuclear repulsion energy	245.006064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1175	1118	353.14
2	A₁	519	494	19.54
3	A₁	307	292	0.24
4	B₁	499	475	0.93
5	B₂	825	785	273.73
6	B₂	315	300	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.135
S2	0.000	1.739
Cl3	1.430	-0.842
Cl4	-1.430	-0.842

	C1	S2	Cl3	Cl4
C1		1.6039	1.7323	1.7323
S2	1.6039		2.9509	2.9509
Cl3	1.7323	2.9509		2.8606
Cl4	1.7323	2.9509	2.8606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.341		S2	C1	Cl4	124.341
Cl3	C1	Cl4	111.318

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: mPW1PW91/6-31G**

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	-0.308
2	S	0.070
3	Cl	0.119
4	Cl	0.119

	x	y	z	Total
	0.000	0.000	-0.643	0.643
CHELPG
AIM
ESP

<r²>	168.823
(<r²>)^1/2	12.993

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)