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	hartrees
Energy at 0K	-1354.320960
Energy at 298.15K	-1354.321351
HF Energy	-1354.320960
Nuclear repulsion energy	246.999816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1258	1139	421.43
2	A₁	550	498	13.68
3	A₁	317	287	0.00
4	B₁	536	485	0.08
5	B₂	919	832	224.59
6	B₂	331	300	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.133
S2	0.000	1.719
Cl3	1.424	-0.833
Cl4	-1.424	-0.833

	C1	S2	Cl3	Cl4
C1		1.5862	1.7204	1.7204
S2	1.5862		2.9223	2.9223
Cl3	1.7204	2.9223		2.8471
Cl4	1.7204	2.9223	2.8471

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.161		S2	C1	Cl4	124.161
Cl3	C1	Cl4	111.679

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HF/6-31G(2df,p)

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	0.112
2	S	-0.114
3	Cl	0.001
4	Cl	0.001

	x	y	z	Total
	0.000	0.000	-0.741	0.741
CHELPG
AIM
ESP

<r²>	166.889
(<r²>)^1/2	12.919

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)