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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	-573.475068
Energy at 298.15K	-573.474527
HF Energy	-573.475068
Nuclear repulsion energy	78.464907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2002	1912	420.91
2	A'	615	587	113.18
3	A'	366	350	33.96

Atom	x (Å)	y (Å)
Cl1	-0.496	-0.917
C2	0.000	0.854
O3	1.053	1.307

	Cl1	C2	O3
Cl1		1.8390	2.7103
C2	1.8390		1.1467
O3	2.7103	1.1467

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

using model chemistry: wB97X-D/TZVP

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	-573.464327
Energy at 298.15K
HF Energy	-573.464327
Nuclear repulsion energy	61.926595

Number	Element	Mulliken
1	Cl	-0.051
2	C	0.188
3	O	-0.137

	x	y	z	Total
	-0.407	-0.070	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	3.331	1.258	0.000
y	1.258	5.217	0.000
z	0.000	0.000	2.145

<r²>	59.428
(<r²>)^1/2	7.709