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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-573.229317
Energy at 298.15K	-573.228788
HF Energy	-573.229317
Nuclear repulsion energy	78.571014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1841	332.92
2	A'	618	611	102.91
3	A'	379	374	18.62

Atom	x (Å)	y (Å)
Cl1	-0.498	-0.919
C2	0.000	0.846
O3	1.058	1.317

	Cl1	C2	O3
Cl1		1.8334	2.7238
C2	1.8334		1.1580
O3	2.7238	1.1580

All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-573.205570
Energy at 298.15K
HF Energy	-573.205570
Nuclear repulsion energy	66.584173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2105	2079	169.10
2	Σ	197	195	0.65
3	Π	264i	261i	0.70
3	Π	264i	261i	0.70

Number	Element	Mulliken
1	Cl	-0.015
2	C	0.078
3	O	-0.062

	x	y	z	Total
	-0.455	-0.396	0.000	0.603
CHELPG
AIM
ESP

	x	y	z
x	3.837	1.273	0.000
y	1.273	5.623	0.000
z	0.000	0.000	2.697

<r²>	59.109
(<r²>)^1/2	7.688