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	hartrees
Energy at 0K	-1033.668091
Energy at 298.15K	-1033.668446
HF Energy	-1033.668091
Nuclear repulsion energy	187.360750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1829	1814	299.00
2	A₁	523	519	18.00
3	A₁	287	285	0.05
4	B₁	551	546	6.00
5	B₂	762	756	499.24
6	B₂	406	402	8.14

Atom	y (Å)	z (Å)
O1	0.000	1.702
C2	0.000	0.510
Cl3	1.481	-0.490
Cl4	-1.481	-0.490

	O1	C2	Cl3	Cl4
O1		1.1928	2.6459	2.6459
C2	1.1928		1.7867	1.7867
Cl3	2.6459	1.7867		2.9614
Cl4	2.6459	1.7867	2.9614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	124.032		O1	C2	Cl4	124.032
Cl3	C2	Cl4	111.936

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: BLYP/6-31G*

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	-0.250
2	C	0.145
3	Cl	0.052
4	Cl	0.052

	x	y	z	Total
	0.000	0.000	-0.891	0.891
CHELPG
AIM
ESP

<r²>	130.140
(<r²>)^1/2	11.408

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CCl₂O (Phosgene)