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	hartrees
Energy at 0K	-665.163431
Energy at 298.15K	-665.165488
HF Energy	-665.163431
Nuclear repulsion energy	156.735318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1414	1347	384.63
2	A₁	843	803	257.91
3	A₁	439	418	47.89
4	B₁	705	672	8.18
5	B₂	1856	1768	424.86
6	B₂	435	414	0.26

Atom	y (Å)	z (Å)
Cl1	0.000	1.256
N2	0.000	-0.602
O3	1.082	-1.071
O4	-1.082	-1.071

	Cl1	N2	O3	O4
Cl1		1.8573	2.5659	2.5659
N2	1.8573		1.1794	1.1794
O3	2.5659	1.1794		2.1640
O4	2.5659	1.1794	2.1640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	113.447		Cl1	N2	O4	113.447
O3	N2	O4	133.105

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

using model chemistry: M06-2X/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	0.008
2	N	0.591
3	O	-0.299
4	O	-0.299

	x	y	z	Total
	0.000	0.000	0.597	0.597
CHELPG
AIM
ESP

<r²>	83.212
(<r²>)^1/2	9.122

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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