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	hartrees
Energy at 0K	-355.872342
Energy at 298.15K	-355.875916
HF Energy	-355.872342
Nuclear repulsion energy	178.812871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3378	30.39
2	A	1667	1603	244.62
3	A	1369	1317	64.82
4	A	1260	1212	219.56
5	A	896	862	38.75
6	A	759	731	94.86
7	A	662	636	9.61
8	A	588	565	12.33
9	A	422	406	3.77
10	A	354	340	109.40
11	A	268	258	12.71
12	A	129	124	12.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.660	0.082	0.003
O2	-0.651	-0.824	0.074
O3	-1.807	0.041	-0.155
O4	1.659	-0.625	-0.029
O5	0.477	1.293	0.013
H6	-2.042	0.350	0.755

	N1	O2	O3	O4	O5	H6
N1		1.5949	2.4718	1.2246	1.2247	2.8165
O2	1.5949		1.4615	2.3211	2.3995	1.9427
O3	2.4718	1.4615		3.5315	2.6099	0.9896
O4	1.2246	2.3211	3.5315		2.2532	3.9063
O5	1.2247	2.3995	2.6099	2.2532		2.7900
H6	2.8165	1.9427	0.9896	3.9063	2.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	107.864	O2	N1	O4	110.128
O2	N1	O5	116.025	O2	O3	H6	103.162
O4	N1	O5	133.836

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

using model chemistry: B3LYP/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	0.456
2	O	-0.138
3	O	-0.310
4	O	-0.200
5	O	-0.213
6	H	0.404

	x	y	z	Total
	-1.249	0.727	1.850	2.348
CHELPG
AIM
ESP

	x	y	z
x	6.002	-0.652	-0.206
y	-0.652	4.036	0.087
z	-0.206	0.087	1.580

<r²>	100.556
(<r²>)^1/2	10.028

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

using model chemistry: B3LYP/6-31G

States and conformations

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