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	hartrees
Energy at 0K	-1033.806010
Energy at 298.15K
HF Energy	-1033.806010
Nuclear repulsion energy	190.037990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1814	1814	326.20	19.56	0.53	0.70
2	A₁	535	535	17.16	19.86	0.07	0.13
3	A₁	292	292	0.36	4.04	0.44	0.61
4	B₁	571	571	3.45	0.02	0.75	0.86
5	B₂	765	765	469.49	3.07	0.75	0.86
6	B₂	418	418	7.00	5.22	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.687
C2	0.000	0.506
Cl3	1.460	-0.486
Cl4	-1.460	-0.486

	O1	C2	Cl3	Cl4
O1		1.1810	2.6181	2.6181
C2	1.1810		1.7650	1.7650
Cl3	2.6181	1.7650		2.9191
Cl4	2.6181	1.7650	2.9191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	124.213		O1	C2	Cl4	124.213
Cl3	C2	Cl4	111.573

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: B97D3/daug-cc-pVTZ

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	-0.614
2	C	1.352
3	Cl	-0.369
4	Cl	-0.369

	x	y	z	Total
	0.000	0.000	-1.125	1.125
CHELPG
AIM
ESP

<r²>	127.053
(<r²>)^1/2	11.272

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₂O (Phosgene)