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	hartrees
Energy at 0K	-280.169807
Energy at 298.15K	-280.171698
Nuclear repulsion energy	120.263204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1519	1456	92.53
2	A₁	1152	1104	2.16
3	A₁	324	310	0.06
4	B₁	817	783	17.53
5	B₂	971	930	39.75
6	B₂	427	409	46.77

Atom	y (Å)	z (Å)
N1	0.000	0.047
O2	0.000	1.246
O3	1.033	-0.644
O4	-1.033	-0.644

	N1	O2	O3	O4
N1		1.1997	1.2422	1.2422
O2	1.1997		2.1536	2.1536
O3	1.2422	2.1536		2.0655
O4	1.2422	2.1536	2.0655

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	N1	O3	123.754		O2	N1	O4	123.754
O3	N1	O4	112.491

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	0.422
2	O	-0.176
3	O	-0.123
4	O	-0.123

	x	y	z	Total
	0.000	0.000	-0.133	0.133
CHELPG
AIM
ESP

<r²>	49.439
(<r²>)^1/2	7.031

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (all bonds equal)

Conformer 2 (one short, two long)

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