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	hartrees
Energy at 0K	-1033.841332
Energy at 298.15K	-1033.841811
HF Energy	-1033.841332
Nuclear repulsion energy	190.666697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1867	1806	358.19
2	A₁	555	537	17.13
3	A₁	296	287	0.29
4	B₁	586	567	4.79
5	B₂	810	784	475.48
6	B₂	435	421	2.37

Atom	y (Å)	z (Å)
O1	0.000	1.672
C2	0.000	0.499
Cl3	1.456	-0.482
Cl4	-1.456	-0.482

	O1	C2	Cl3	Cl4
O1		1.1734	2.5999	2.5999
C2	1.1734		1.7554	1.7554
Cl3	2.5999	1.7554		2.9119
Cl4	2.5999	1.7554	2.9119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	123.961		O1	C2	Cl4	123.961
Cl3	C2	Cl4	112.079

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: B3LYPultrafine/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	-0.334
2	C	0.340
3	Cl	-0.003
4	Cl	-0.003

	x	y	z	Total
	0.000	0.000	-1.201	1.201
CHELPG
AIM
ESP

<r²>	126.700
(<r²>)^1/2	11.256

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CCl₂O (Phosgene)