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	hartrees
Energy at 0K	-664.905734
Energy at 298.15K	-664.907608
Nuclear repulsion energy	151.801044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1328	1314	307.26
2	A₁	774	766	210.38
3	A₁	355	352	53.30
4	B₁	645	638	4.16
5	B₂	1801	1783	274.00
6	B₂	388	384	0.61

Atom	y (Å)	z (Å)
Cl1	0.000	1.302
N2	0.000	-0.637
O3	1.101	-1.105
O4	-1.101	-1.105

	Cl1	N2	O3	O4
Cl1		1.9385	2.6463	2.6463
N2	1.9385		1.1963	1.1963
O3	2.6463	1.1963		2.2020
O4	2.6463	1.1963	2.2020

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.023		Cl1	N2	O4	113.023
O3	N2	O4	133.955

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

using model chemistry: PBEPBE/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	-0.080
2	N	0.502
3	O	-0.211
4	O	-0.211

	x	y	z	Total
	0.000	0.000	-0.513	0.513
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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