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	hartrees
Energy at 0K	-1033.314626
Energy at 298.15K
HF Energy	-1033.314626
Nuclear repulsion energy	190.768714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	296	294	0.32
2	A₁	556	551	15.87
3	A₁	1817	1802	316.76
4	B₁	573	568	2.50
5	B₂	423	419	2.84
6	B₂	793	786	455.59

Atom	y (Å)	z (Å)
O1	0.000	1.686
C2	0.000	0.502
Cl3	1.451	-0.485
Cl4	-1.451	-0.485

	O1	C2	Cl3	Cl4
O1		1.1845	2.6118	2.6118
C2	1.1845		1.7550	1.7550
Cl3	2.6118	1.7550		2.9019
Cl4	2.6118	1.7550	2.9019

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	124.232		O1	C2	Cl4	124.232
Cl3	C2	Cl4	111.536

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	O	-0.398
2	C	0.473
3	Cl	-0.037
4	Cl	-0.037

	x	y	z	Total
	0.000	0.000	-1.205	1.205
CHELPG
AIM
ESP

<r²>	126.272
(<r²>)^1/2	11.237

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CCl₂O (Phosgene)