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	hartrees
Energy at 0K	-356.153576
Energy at 298.15K	-356.157391
HF Energy	-356.153576
Nuclear repulsion energy	184.517183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3568	50.21
2	A	1791	1729	430.85
3	A	1411	1362	58.22
4	A	1350	1303	243.98
5	A	987	953	47.54
6	A	817	789	120.44
7	A	728	703	10.98
8	A	647	625	9.53
9	A	446	430	16.08
10	A	376	363	90.84
11	A	304	293	8.69
12	A	142	137	11.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.640	0.078	0.001
O2	-0.637	-0.779	0.051
O3	-1.759	0.041	-0.138
O4	1.599	-0.625	-0.015
O5	0.486	1.256	0.005
H6	-1.985	0.318	0.766

	N1	O2	O3	O4	O5	H6
N1		1.5389	2.4034	1.1889	1.1882	2.7451
O2	1.5389		1.4022	2.2422	2.3250	1.8793
O3	2.4034	1.4022		3.4253	2.5569	0.9723
O4	1.1889	2.2422	3.4253		2.1857	3.7874
O5	1.1882	2.3250	2.5569	2.1857		2.7509
H6	2.7451	1.8793	0.9723	3.7874	2.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.514	O2	N1	O4	109.900
O2	N1	O5	116.388	O2	O3	H6	103.145
O4	N1	O5	133.702

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

using model chemistry: B3LYP/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	0.233
2	O	-0.095
3	O	-0.210
4	O	-0.118
5	O	-0.102
6	H	0.292

	x	y	z	Total
	-1.331	0.608	1.604	2.171
CHELPG
AIM
ESP

	x	y	z
x	6.107	-0.485	-0.142
y	-0.485	4.498	0.060
z	-0.142	0.060	2.308

<r²>	95.739
(<r²>)^1/2	9.785

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

using model chemistry: B3LYP/TZVP

States and conformations

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