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	hartrees
Energy at 0K	-665.113571
Energy at 298.15K	-665.115491
HF Energy	-664.813560
Nuclear repulsion energy	153.456176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1309	1256	351.14
2	A₁	794	762	265.26
3	A₁	361	346	78.68
4	B₁	663	636	5.42
5	B₂	1774	1702	328.98
6	B₂	406	389	0.70

Atom	y (Å)	z (Å)
Cl1	0.000	1.284
N2	0.000	-0.620
O3	1.093	-1.093
O4	-1.093	-1.093

	Cl1	N2	O3	O4
Cl1		1.9036	2.6162	2.6162
N2	1.9036		1.1912	1.1912
O3	2.6162	1.1912		2.1863
O4	2.6162	1.1912	2.1863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.411		Cl1	N2	O4	113.411
O3	N2	O4	133.179

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.071
2	N	0.324
3	O	-0.127
4	O	-0.127

	x	y	z	Total
	0.000	0.000	-0.034	0.034
CHELPG
AIM
ESP

<r²>	86.776
(<r²>)^1/2	9.315

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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