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	hartrees
Energy at 0K	-1033.767595
Energy at 298.15K	-1033.768136
HF Energy	-1033.767595
Nuclear repulsion energy	191.799517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1911	1828	372.52
2	A₁	579	554	17.40
3	A₁	306	292	0.19
4	B₁	600	574	5.19
5	B₂	857	820	478.86
6	B₂	449	429	0.45

Atom	y (Å)	z (Å)
O1	0.000	1.670
C2	0.000	0.500
Cl3	1.448	-0.481
Cl4	-1.448	-0.481

	O1	C2	Cl3	Cl4
O1		1.1701	2.5933	2.5933
C2	1.1701		1.7491	1.7491
Cl3	2.5933	1.7491		2.8958
Cl4	2.5933	1.7491	2.8958

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	124.128		O1	C2	Cl4	124.128
Cl3	C2	Cl4	111.744

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: wB97X-D/aug-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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Number	Element	Mulliken
1	O	-0.392
2	C	0.416
3	Cl	-0.012
4	Cl	-0.012

	x	y	z	Total
	0.000	0.000	-1.199	1.199
CHELPG
AIM
ESP

<r²>	125.193
(<r²>)^1/2	11.189

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₂O (Phosgene)