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	hartrees
Energy at 0K	-664.999433
Energy at 298.15K	-665.001342
HF Energy	-664.715364
Nuclear repulsion energy	153.333820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1323	1264	329.80
2	A₁	788	752	252.22
3	A₁	361	344	76.66
4	B₁	664	634	5.32
5	B₂	1808	1726	284.97
6	B₂	404	385	0.78

Atom	y (Å)	z (Å)
Cl1	0.000	1.283
N2	0.000	-0.621
O3	1.096	-1.091
O4	-1.096	-1.091

	Cl1	N2	O3	O4
Cl1		1.9036	2.6146	2.6146
N2	1.9036		1.1926	1.1926
O3	2.6146	1.1926		2.1920
O4	2.6146	1.1926	2.1920

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.220		Cl1	N2	O4	113.220
O3	N2	O4	133.560

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.056
2	N	0.543
3	O	-0.243
4	O	-0.243

	x	y	z	Total
	0.000	0.000	-0.208	0.208
CHELPG
AIM
ESP

<r²>	86.624
(<r²>)^1/2	9.307

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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