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	hartrees
Energy at 0K	-1033.432188
Energy at 298.15K	-1033.432729
HF Energy	-1033.432188
Nuclear repulsion energy	192.280981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1904	1830	360.03
2	A₁	584	561	17.14
3	A₁	305	293	0.12
4	B₁	601	578	5.67
5	B₂	854	821	493.41
6	B₂	448	431	0.73

Atom	y (Å)	z (Å)
O1	0.000	1.669
C2	0.000	0.497
Cl3	1.442	-0.480
Cl4	-1.442	-0.480

	O1	C2	Cl3	Cl4
O1		1.1719	2.5882	2.5882
C2	1.1719		1.7420	1.7420
Cl3	2.5882	1.7420		2.8841
Cl4	2.5882	1.7420	2.8841

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	Cl3	124.127		O1	C2	Cl4	124.127
Cl3	C2	Cl4	111.747

All results from a given calculation for CCl₂O (Phosgene)

using model chemistry: HSEh1PBE/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	-0.146
2	C	0.226
3	Cl	-0.040
4	Cl	-0.040

	x	y	z	Total
	0.000	0.000	-1.187	1.187
CHELPG
AIM
ESP

<r²>	124.523
(<r²>)^1/2	11.159

All results from a given calculation for CCl2O (Phosgene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CCl₂O (Phosgene)