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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	-573.414047
Energy at 298.15K	-573.413428
HF Energy	-573.414047
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1898	1861	318.10
2	A'	579	567	83.11
3	A'	323	317	30.06

Atom	x (Å)	y (Å)
Cl1	-0.508	-0.920
C2	0.000	0.856
O3	1.080	1.314

	Cl1	C2	O3
Cl1		1.8473	2.7407
C2	1.8473		1.1729
O3	2.7407	1.1729

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

using model chemistry: B97D3/6-31G*

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	-573.400251
Energy at 298.15K
HF Energy	-573.400251
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2132	2090	111.77
2	Σ	167	164	0.72
3	Π	151i	148i	0.99
3	Π	151i	148i	0.99

Number	Element	Mulliken
1	Cl	0.002
2	C	0.196
3	O	-0.198

	x	y	z	Total
	-0.300	0.087	0.000	0.312
CHELPG
AIM
ESP

	x	y	z
x	3.046	1.369	0.000
y	1.369	5.099	0.000
z	0.000	0.000	1.838

<r²>	60.677
(<r²>)^1/2	7.790