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

	hartrees
Energy at 0K	-572.246666
Energy at 298.15K	-572.245943
HF Energy	-572.246666
Nuclear repulsion energy	78.644596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2140	1936	548.98
2	A'	577	522	70.80
3	A'	237	214	82.36

Atom	x (Å)	y (Å)
Cl1	-0.484	-0.918
C2	0.000	0.851
O3	1.029	1.312

	Cl1	C2	O3
Cl1		1.8345	2.6954
C2	1.8345		1.1279
O3	2.6954	1.1279

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

using model chemistry: HF/daug-cc-pVTZ

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	-572.269727
Energy at 298.15K	-572.267597
HF Energy	-572.269727
Nuclear repulsion energy	51.369244

Number	Element	Mulliken
1	Cl	-0.057
2	C	0.431
3	O	-0.375

	x	y	z	Total
	-0.661	0.051	0.000	0.663
CHELPG
AIM
ESP

	x	y	z
x	4.111	0.931	0.000
y	0.931	5.774	0.000
z	0.000	0.000	3.259

<r²>	59.710
(<r²>)^1/2	7.727