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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	all bonds equal	²A₁^'
1	3	no	one long, two short	²B₂

	hartrees
Energy at 0K	-280.242423
Energy at 298.15K	-280.244252
HF Energy	-280.242423
Nuclear repulsion energy	118.693328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1180	1136	3.42
2	A₁	1118	1076	0.00
3	A₁	350	337	7.43
4	B₁	776	747	8.77
5	B₂	1181	1136	3.48
6	B₂	349	336	7.44

Atom	y (Å)	z (Å)
N1	0.000	-0.086
O2	0.000	1.267
O3	1.099	-0.596
O4	-1.099	-0.596

	N1	O2	O3	O4
N1		1.3521	1.2113	1.2113
O2	1.3521		2.1623	2.1623
O3	1.2113	2.1623		2.1972
O4	1.2113	2.1623	2.1972

All results from a given calculation for NO₃ (Nitrogen trioxide)

using model chemistry: TPSSh/6-31+G**

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

Conformer 3 (one long, two short)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1182	1138	3.61
2	A₁	1118	1076	0.00
3	A₁	349	336	7.37
4	B₁	777	747	8.77
5	B₂	1179	1134	3.29
6	B₂	350	337	7.50

Atom	y (Å)	z (Å)
N1	0.000	-0.075
O2	0.000	1.256
O3	1.092	-0.595
O4	-1.092	-0.595

	N1	O2	O3	O4
N1		1.3317	1.2091	1.2091
O2	1.3317		2.1493	2.1493
O3	1.2091	2.1493		2.1833
O4	1.2091	2.1493	2.1833

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	O3	114.915		O2	N1	O4	114.915
O3	N1	O4	130.170

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	O3	115.461		O2	N1	O4	115.461
O3	N1	O4	129.078

Number	Element	Mulliken
1	N	0.008
2	O	-0.003
3	O	-0.002
4	O	-0.002

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

All results from a given calculation for NO3 (Nitrogen trioxide)

using model chemistry: TPSSh/6-31+G**

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

Conformer 3 (one long, two short)

All results from a given calculation for NO₃ (Nitrogen trioxide)