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	hartrees
Energy at 0K	-353.904295
Energy at 298.15K	-353.907824
HF Energy	-353.904295
Nuclear repulsion energy	180.498836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3273	20.10
2	A	1529	1460	160.28
3	A	1383	1320	73.85
4	A	1171	1118	219.31
5	A	1023	977	6.81
6	A	802	765	88.03
7	A	664	634	8.44
8	A	635	606	5.31
9	A	468	446	0.65
10	A	342	326	11.65
11	A	205	196	64.49
12	A	104	99	53.31

Atom	x (Å)	y (Å)	z (Å)
N1	0.632	0.085	-0.002
O2	-0.603	-0.865	0.093
O3	-1.758	-0.004	-0.160
O4	1.687	-0.549	-0.036
O5	0.354	1.288	0.015
H6	-1.861	0.450	0.726

	N1	O2	O3	O4	O5	H6
N1		1.5615	2.3972	1.2314	1.2342	2.6224
O2	1.5615		1.4634	2.3150	2.3575	1.9268
O3	2.3972	1.4634		3.4902	2.4820	1.0006
O4	1.2314	2.3150	3.4902		2.2702	3.7633
O5	1.2342	2.3575	2.4820	2.2702		2.4723
H6	2.6224	1.9268	1.0006	3.7633	2.4723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	104.792	O2	N1	O4	111.416
O2	N1	O5	114.466	O2	O3	H6	101.224
O4	N1	O5	134.070

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

using model chemistry: B1B95/3-21G*

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	0.537
2	O	-0.111
3	O	-0.304
4	O	-0.249
5	O	-0.267
6	H	0.393

	x	y	z	Total
	-1.097	0.791	1.679	2.156
CHELPG
AIM
ESP

	x	y	z
x	5.181	-0.695	-0.181
y	-0.695	3.465	0.147
z	-0.181	0.147	1.255

<r²>	97.078
(<r²>)^1/2	9.853

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

using model chemistry: B1B95/3-21G*

States and conformations

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