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	hartrees
Energy at 0K	-665.256061
Energy at 298.15K	-665.258040
HF Energy	-665.256061
Nuclear repulsion energy	154.952397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1364	1317	358.49
2	A₁	815	787	245.96
3	A₁	386	372	62.74
4	B₁	686	662	4.88
5	B₂	1801	1738	406.67
6	B₂	418	403	0.30

Atom	y (Å)	z (Å)
Cl1	0.000	1.274
N2	0.000	-0.613
O3	1.084	-1.086
O4	-1.084	-1.086

	Cl1	N2	O3	O4
Cl1		1.8864	2.5967	2.5967
N2	1.8864		1.1831	1.1831
O3	2.5967	1.1831		2.1688
O4	2.5967	1.1831	2.1688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.566		Cl1	N2	O4	113.566
O3	N2	O4	132.867

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

using model chemistry: B3PW91/aug-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	0.028
2	N	0.797
3	O	-0.413
4	O	-0.413

	x	y	z	Total
	0.000	0.000	0.235	0.235
CHELPG
AIM
ESP

<r²>	85.346
(<r²>)^1/2	9.238

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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