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	hartrees
Energy at 0K	-1356.316113
Energy at 298.15K	-1356.316379
HF Energy	-1356.316113
Nuclear repulsion energy	246.486243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1171	1171	333.37
2	A₁	519	519	17.72
3	A₁	299	299	0.08
4	B₁	497	497	1.18
5	B₂	815	815	246.64
6	B₂	308	308	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.136
S2	0.000	1.731
Cl3	1.419	-0.839
Cl4	-1.419	-0.839

	C1	S2	Cl3	Cl4
C1		1.5954	1.7215	1.7215
S2	1.5954		2.9355	2.9355
Cl3	1.7215	2.9355		2.8388
Cl4	1.7215	2.9355	2.8388

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.462		S2	C1	Cl4	124.462
Cl3	C1	Cl4	111.076

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-0.628	0.628
CHELPG
AIM
ESP

<r²>	167.014
(<r²>)^1/2	12.923

All results from a given calculation for Cl2CS (Thiophosgene)

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)