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	hartrees
Energy at 0K	-1356.554193
Energy at 298.15K	-1356.554426
HF Energy	-1356.554193
Nuclear repulsion energy	243.900807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1168	1128	325.83
2	A₁	507	490	19.84
3	A₁	299	289	0.13
4	B₁	482	465	1.11
5	B₂	800	772	270.14
6	B₂	306	295	0.22

Atom	y (Å)	z (Å)
C1	0.000	0.138
S2	0.000	1.749
Cl3	1.435	-0.847
Cl4	-1.435	-0.847

	C1	S2	Cl3	Cl4
C1		1.6102	1.7409	1.7409
S2	1.6102		2.9660	2.9660
Cl3	1.7409	2.9660		2.8701
Cl4	1.7409	2.9660	2.8701

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.482		S2	C1	Cl4	124.482
Cl3	C1	Cl4	111.036

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: B3PW91/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	-0.173
2	S	0.050
3	Cl	0.062
4	Cl	0.062

	x	y	z	Total
	0.000	0.000	-0.561	0.561
CHELPG
AIM
ESP

<r²>	169.891
(<r²>)^1/2	13.034

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)