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	hartrees
Energy at 0K	-355.847851
Energy at 298.15K	-355.851550
HF Energy	-355.847851
Nuclear repulsion energy	182.385559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3530	37.57
2	A	1763	1743	354.62
3	A	1375	1360	51.51
4	A	1311	1296	217.23
5	A	954	943	69.89
6	A	778	770	87.66
7	A	698	690	9.06
8	A	617	610	5.51
9	A	390	386	12.07
10	A	374	370	73.12
11	A	275	272	3.12
12	A	156	154	8.32

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		1.5882	2.4378	1.1974	1.1958	2.7752
O2	1.5882		1.4027	2.2879	2.3650	1.8834
O3	2.4378	1.4027		3.4631	2.5787	0.9809
O4	1.1974	2.2879	3.4631		2.2092	3.8118
O5	1.1958	2.3650	2.5787	2.2092		2.7826
H6	2.7752	1.8834	0.9809	3.8118	2.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.030	O2	N1	O4	109.637
O2	N1	O5	115.591	O2	O3	H6	102.970
O4	N1	O5	134.768

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

using model chemistry: PBEPBEultrafine/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	0.576	1.413	1.913
CHELPG
AIM
ESP

	x	y	z
x	7.433	-0.237	-0.155
y	-0.237	5.367	0.046
z	-0.155	0.046	3.293

<r²>	97.652
(<r²>)^1/2	9.882

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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