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	hartrees
Energy at 0K	-665.388349
Energy at 298.15K	-665.390292
HF Energy	-665.388349
Nuclear repulsion energy	154.098732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1347	1297	368.97
2	A₁	810	780	249.15
3	A₁	371	357	61.58
4	B₁	675	650	5.84
5	B₂	1767	1701	423.30
6	B₂	411	395	0.39

Atom	y (Å)	z (Å)
Cl1	0.000	1.282
N2	0.000	-0.615
O3	1.086	-1.093
O4	-1.086	-1.093

	Cl1	N2	O3	O4
Cl1		1.8976	2.6118	2.6118
N2	1.8976		1.1863	1.1863
O3	2.6118	1.1863		2.1718
O4	2.6118	1.1863	2.1718

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.745		Cl1	N2	O4	113.745
O3	N2	O4	132.510

All results from a given calculation for ClNO₂ (Nitryl chloride)

using model chemistry: B3LYP/Def2TZVPP

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	Cl	-0.073
2	N	0.438
3	O	-0.183
4	O	-0.183

	x	y	z	Total
	0.000	0.000	0.261	0.261
CHELPG
AIM
ESP

<r²>	86.298
(<r²>)^1/2	9.290

All results from a given calculation for ClNO2 (Nitryl chloride)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for ClNO₂ (Nitryl chloride)