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	hartrees
Energy at 0K	-355.691696
Energy at 298.15K	-355.695367
HF Energy	-355.691696
Nuclear repulsion energy	182.162455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3463	22.07
2	A	1809	1783	287.83
3	A	1406	1386	52.01
4	A	1341	1322	212.59
5	A	967	953	59.41
6	A	776	764	79.86
7	A	692	682	11.58
8	A	622	613	6.69
9	A	391	385	25.72
10	A	367	361	57.54
11	A	279	275	10.88
12	A	158	155	10.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.650	0.081	-0.002
O2	-0.658	-0.804	0.037
O3	-1.766	0.041	-0.129
O4	1.630	-0.624	-0.005
O5	0.468	1.274	-0.001
H6	-1.949	0.335	0.796

	N1	O2	O3	O4	O5	H6
N1		1.5794	2.4192	1.2074	1.2067	2.7306
O2	1.5794		1.4030	2.2951	2.3634	1.8812
O3	2.4192	1.4030		3.4624	2.5547	0.9882
O4	1.2074	2.2951	3.4624		2.2256	3.7907
O5	1.2067	2.3634	2.5547	2.2256		2.7129
H6	2.7306	1.8812	0.9882	3.7907	2.7129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.276	O2	N1	O4	110.171
O2	N1	O5	115.405	O2	O3	H6	102.370
O4	N1	O5	134.409

All results from a given calculation for HOONO₂ (peroxy nitric acid)

using model chemistry: PBEPBE/6-31G*

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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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	0.660
2	O	-0.177
3	O	-0.322
4	O	-0.288
5	O	-0.292
6	H	0.418

	x	y	z	Total
	-1.200	0.599	1.547	2.047
CHELPG
AIM
ESP

	x	y	z
x	5.897	-0.442	-0.186
y	-0.442	4.017	0.088
z	-0.186	0.088	2.014

<r²>	96.862
(<r²>)^1/2	9.842

All results from a given calculation for HOONO2 (peroxy nitric acid)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for HOONO₂ (peroxy nitric acid)