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	hartrees
Energy at 0K	-353.704899
Energy at 298.15K	-353.708713
HF Energy	-353.704899
Nuclear repulsion energy	177.933781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2757	2732	19.54
2	A	1528	1515	2.73
3	A	1382	1369	221.58
4	A	1054	1044	151.44
5	A	957	949	15.33
6	A	735	728	30.54
7	A	637	632	5.52
8	A	621	616	84.23
9	A	469	464	1.25
10	A	386	383	48.63
11	A	354	351	8.53
12	A	172	171	8.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.633	0.065	-0.000
O2	-0.600	-0.914	0.000
O3	-1.817	-0.045	-0.000
O4	1.740	-0.516	-0.000
O5	0.286	1.309	0.000
H6	-1.308	0.876	0.000

	N1	O2	O3	O4	O5	H6
N1		1.5745	2.4527	1.2499	1.2916	2.1044
O2	1.5745		1.4948	2.3734	2.3930	1.9249
O3	2.4527	1.4948		3.5877	2.5017	1.0525
O4	1.2499	2.3734	3.5877		2.3334	3.3513
O5	1.2916	2.3930	2.5017	2.3334		1.6526
H6	2.1044	1.9249	1.0525	3.3513	1.6526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	106.061	O2	N1	O4	113.856
O2	N1	O5	112.849	O2	O3	H6	96.625
O4	N1	O5	133.295

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

using model chemistry: PBEPBE/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	0.436
2	O	-0.056
3	O	-0.300
4	O	-0.203
5	O	-0.247
6	H	0.371

	x	y	z	Total
	0.138	1.075	0.001	1.084
CHELPG
AIM
ESP

	x	y	z
x	6.158	-0.407	-0.000
y	-0.407	3.726	0.000
z	-0.000	0.000	0.760

<r²>	99.277
(<r²>)^1/2	9.964

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

using model chemistry: PBEPBE/3-21G

States and conformations

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