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	hartrees
Energy at 0K	-665.152863
Energy at 298.15K	-665.154837
Nuclear repulsion energy	154.724940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1383	1330	353.13
2	A₁	813	781	244.67
3	A₁	387	372	61.56
4	B₁	688	661	6.23
5	B₂	1850	1779	353.04
6	B₂	417	401	0.54

Atom	y (Å)	z (Å)
Cl1	0.000	1.269
N2	0.000	-0.610
O3	1.086	-1.082
O4	-1.086	-1.082

	Cl1	N2	O3	O4
Cl1		1.8789	2.5901	2.5901
N2	1.8789		1.1843	1.1843
O3	2.5901	1.1843		2.1719
O4	2.5901	1.1843	2.1719

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.515		Cl1	N2	O4	113.515
O3	N2	O4	132.970

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

using model chemistry: B3PW91/6-31G(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	-0.036
2	N	0.568
3	O	-0.266
4	O	-0.266

	x	y	z	Total
	0.000	0.000	0.015	0.015
CHELPG
AIM
ESP

<r²>	85.179
(<r²>)^1/2	9.229

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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