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	hartrees
Energy at 0K	-355.839150
Energy at 298.15K	-355.842867
HF Energy	-355.839150
Nuclear repulsion energy	182.565262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3554	34.77
2	A	1779	1766	338.06
3	A	1380	1371	53.92
4	A	1320	1311	221.03
5	A	958	952	66.34
6	A	783	778	89.20
7	A	702	697	10.06
8	A	621	617	6.08
9	A	393	391	18.80
10	A	373	370	66.00
11	A	278	277	4.23
12	A	158	157	8.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.657	0.082	-0.001
O2	-0.664	-0.794	0.034
O3	-1.772	0.050	-0.127
O4	1.617	-0.634	-0.004
O5	0.490	1.266	-0.001
H6	-1.970	0.325	0.792

	N1	O2	O3	O4	O5	H6
N1		1.5848	2.4325	1.1974	1.1962	2.7551
O2	1.5848		1.4026	2.2863	2.3613	1.8801
O3	2.4325	1.4026		3.4595	2.5714	0.9802
O4	1.1974	2.2863	3.4595		2.2092	3.7977
O5	1.1962	2.3613	2.5714	2.2092		2.7510
H6	2.7551	1.8801	0.9802	3.7977	2.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.877	O2	N1	O4	109.741
O2	N1	O5	115.523	O2	O3	H6	102.746
O4	N1	O5	134.728

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

using model chemistry: PBEPBEultrafine/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	0.388
2	O	-0.127
3	O	-0.154
4	O	-0.172
5	O	-0.168
6	H	0.233

	x	y	z	Total
	-1.136	0.594	1.447	1.933
CHELPG
AIM
ESP

	x	y	z
x	6.451	-0.399	-0.164
y	-0.399	4.487	0.068
z	-0.164	0.068	2.407

<r²>	97.086
(<r²>)^1/2	9.853

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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