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	hartrees
Energy at 0K	-356.055981
Energy at 298.15K	-356.059913
HF Energy	-356.055981
Nuclear repulsion energy	186.971885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3593	53.69
2	A	1851	1766	457.16
3	A	1441	1375	63.44
4	A	1392	1328	240.37
5	A	1040	992	35.43
6	A	843	804	135.34
7	A	762	727	11.43
8	A	687	655	11.64
9	A	490	467	17.70
10	A	380	363	79.45
11	A	318	303	20.63
12	A	146	139	12.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.620	0.076	0.001
O2	-0.612	-0.768	0.054
O3	-1.731	0.025	-0.139
O4	1.584	-0.611	-0.015
O5	0.462	1.248	0.005
H6	-1.957	0.316	0.756

	N1	O2	O3	O4	O5	H6
N1		1.4948	2.3563	1.1832	1.1827	2.6968
O2	1.4948		1.3847	2.2025	2.2847	1.8647
O3	2.3563	1.3847		3.3773	2.5152	0.9679
O4	1.1832	2.2025	3.3773		2.1713	3.7408
O5	1.1827	2.2847	2.5152	2.1713		2.6991
H6	2.6968	1.8647	0.9679	3.7408	2.6991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.771	O2	N1	O4	110.120
O2	N1	O5	116.659	O2	O3	H6	103.438
O4	N1	O5	133.209

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

using model chemistry: mPW1PW91/TZVP

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	0.238
2	O	-0.078
3	O	-0.213
4	O	-0.127
5	O	-0.114
6	H	0.294

	x	y	z	Total
	-1.475	0.546	1.597	2.242
CHELPG
AIM
ESP

	x	y	z
x	5.746	-0.518	-0.135
y	-0.518	4.357	0.063
z	-0.135	0.063	2.259

<r²>	93.279
(<r²>)^1/2	9.658

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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