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	hartrees
Energy at 0K	-355.847856
Energy at 298.15K	-355.851551
HF Energy	-355.847856
Nuclear repulsion energy	182.391437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3549	37.62
2	A	1764	1752	354.54
3	A	1375	1366	51.64
4	A	1311	1303	216.97
5	A	953	947	69.84
6	A	778	773	87.74
7	A	698	694	8.99
8	A	617	613	5.53
9	A	390	388	12.05
10	A	371	368	72.98
11	A	274	273	3.25
12	A	156	155	8.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.659	0.082	0.000
O2	-0.667	-0.792	0.029
O3	-1.775	0.054	-0.125
O4	1.616	-0.639	-0.002
O5	0.498	1.266	-0.002
H6	-1.989	0.308	0.798

	N1	O2	O3	O4	O5	H6
N1		1.5879	2.4377	1.1974	1.1958	2.7747
O2	1.5879		1.4029	2.2875	2.3648	1.8834
O3	2.4377	1.4029		3.4630	2.5786	0.9809
O4	1.1974	2.2875	3.4630		2.2092	3.8114
O5	1.1958	2.3648	2.5786	2.2092		2.7821
H6	2.7747	1.8834	0.9809	3.8114	2.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.027	O2	N1	O4	109.628
O2	N1	O5	115.599	O2	O3	H6	102.947
O4	N1	O5	134.769

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	N	0.967
2	O	-0.184
3	O	-0.195
4	O	-0.424
5	O	-0.396
6	H	0.232

	x	y	z	Total
	-1.153	0.577	1.413	1.912
CHELPG
AIM
ESP

	x	y	z
x	7.432	-0.237	-0.154
y	-0.237	5.366	0.045
z	-0.154	0.045	3.292

<r²>	97.643
(<r²>)^1/2	9.881

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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