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	hartrees
Energy at 0K	-664.886406
Energy at 298.15K	-664.888253
Nuclear repulsion energy	150.822313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1337	1319	334.84
2	A₁	768	758	217.53
3	A₁	345	340	54.16
4	B₁	631	622	4.92
5	B₂	1808	1783	276.58
6	B₂	386	381	0.76

Atom	y (Å)	z (Å)
Cl1	0.000	1.312
N2	0.000	-0.641
O3	1.106	-1.114
O4	-1.106	-1.114

	Cl1	N2	O3	O4
Cl1		1.9538	2.6664	2.6664
N2	1.9538		1.2023	1.2023
O3	2.6664	1.2023		2.2111
O4	2.6664	1.2023	2.2111

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.144		Cl1	N2	O4	113.144
O3	N2	O4	133.712

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

using model chemistry: PBEPBE/6-31G**

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	-0.005
2	N	0.402
3	O	-0.198
4	O	-0.198

	x	y	z	Total
	0.000	0.000	-0.565	0.565
CHELPG
AIM
ESP

<r²>	89.269
(<r²>)^1/2	9.448

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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