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	hartrees
Energy at 0K	-1033.649252
Energy at 298.15K	-1033.649812
HF Energy	-1033.649252
Nuclear repulsion energy	191.288150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1920	1829	408.99
2	A₁	587	559	20.09
3	A₁	314	299	0.08
4	B₁	598	570	7.05
5	B₂	882	840	526.75
6	B₂	454	432	0.23

Atom	y (Å)	z (Å)
O1	0.000	1.673
C2	0.000	0.495
Cl3	1.454	-0.481
Cl4	-1.454	-0.481

	O1	C2	Cl3	Cl4
O1		1.1778	2.5994	2.5994
C2	1.1778		1.7518	1.7518
Cl3	2.5994	1.7518		2.9087
Cl4	2.5994	1.7518	2.9087

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	123.883		O1	C2	Cl4	123.883
Cl3	C2	Cl4	112.234

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: wB97X-D/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	O	-0.193
2	C	-0.011
3	Cl	0.102
4	Cl	0.102

	x	y	z	Total
	0.000	0.000	-1.298	1.298
CHELPG
AIM
ESP

<r²>	126.031
(<r²>)^1/2	11.226

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CCl₂O (Phosgene)