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	hartrees
Energy at 0K	-355.565526
Energy at 298.15K	-355.568978
HF Energy	-355.565526
Nuclear repulsion energy	176.118558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3322	19.91
2	A	1645	1622	200.94
3	A	1320	1302	54.79
4	A	1231	1215	210.68
5	A	865	853	58.93
6	A	736	726	63.99
7	A	629	621	11.72
8	A	560	553	6.38
9	A	377	371	3.09
10	A	354	349	95.93
11	A	240	236	5.79
12	A	139	137	11.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.685	0.085	0.002
O2	-0.692	-0.845	0.051
O3	-1.828	0.061	-0.143
O4	1.686	-0.638	-0.016
O5	0.490	1.304	0.006
H6	-2.045	0.347	0.792

	N1	O2	O3	O4	O5	H6
N1		1.6625	2.5181	1.2343	1.2346	2.8542
O2	1.6625		1.4659	2.3882	2.4529	1.9489
O3	2.5181	1.4659		3.5855	2.6351	1.0014
O4	1.2343	2.3882	3.5855		2.2803	3.9423
O5	1.2346	2.4529	2.6351	2.2803		2.8217
H6	2.8542	1.9489	1.0014	3.9423	2.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	107.037	O2	N1	O4	110.179
O2	N1	O5	114.905	O2	O3	H6	102.728
O4	N1	O5	134.911

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

using model chemistry: PBEPBE/6-31G

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	0.403
2	O	-0.131
3	O	-0.299
4	O	-0.181
5	O	-0.189
6	H	0.397

	x	y	z	Total
	-1.056	0.767	1.834	2.251
CHELPG
AIM
ESP

	x	y	z
x	6.483	-0.561	-0.222
y	-0.561	4.163	0.089
z	-0.222	0.089	1.653

<r²>	103.201
(<r²>)^1/2	10.159

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

using model chemistry: PBEPBE/6-31G

States and conformations

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