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	hartrees
Energy at 0K	-1356.734501
Energy at 298.15K	-1356.734589
HF Energy	-1356.734501
Nuclear repulsion energy	241.831913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1081	1077	307.73
2	A₁	462	460	22.81
3	A₁	283	281	0.04
4	B₁	465	463	1.29
5	B₂	677	674	257.50
6	B₂	289	288	1.48

Atom	y (Å)	z (Å)
C1	0.000	0.151
S2	0.000	1.761
Cl3	1.448	-0.856
Cl4	-1.448	-0.856

	C1	S2	Cl3	Cl4
C1		1.6100	1.7636	1.7636
S2	1.6100		2.9908	2.9908
Cl3	1.7636	2.9908		2.8956
Cl4	1.7636	2.9908	2.8956

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	C1	Cl3	124.821		S2	C1	Cl4	124.821
Cl3	C1	Cl4	110.358

All results from a given calculation for Cl₂CS (Thiophosgene)

using model chemistry: BLYP/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
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Number	Element	Mulliken
1	C	0.001
2	S	0.005
3	Cl	-0.003
4	Cl	-0.003

	x	y	z	Total
	0.000	0.000	-0.419	0.419
CHELPG
AIM
ESP

<r²>	172.693
(<r²>)^1/2	13.141

All results from a given calculation for Cl2CS (Thiophosgene)

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

States and conformations

All results from a given calculation for Cl₂CS (Thiophosgene)