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	hartrees
Energy at 0K	-354.016613
Energy at 298.15K	-354.020142
HF Energy	-354.016613
Nuclear repulsion energy	178.278398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3233	12.77
2	A	1479	1427	145.36
3	A	1364	1316	68.39
4	A	1140	1100	216.73
5	A	995	960	10.03
6	A	777	750	75.85
7	A	640	618	8.37
8	A	612	591	4.70
9	A	440	425	0.48
10	A	313	302	30.95
11	A	241	233	66.26
12	A	127	123	21.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.647	0.085	-0.003
O2	-0.627	-0.867	0.085
O3	-1.788	0.010	-0.157
O4	1.698	-0.574	-0.031
O5	0.388	1.301	0.012
H6	-1.894	0.443	0.746

	N1	O2	O3	O4	O5	H6
N1		1.5926	2.4411	1.2409	1.2434	2.6733
O2	1.5926		1.4749	2.3457	2.3951	1.9386
O3	2.4411	1.4749		3.5367	2.5365	1.0067
O4	1.2409	2.3457	3.5367		2.2879	3.8131
O5	1.2434	2.3951	2.5365	2.2879		2.5465
H6	2.6733	1.9386	1.0067	3.8131	2.5465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	105.391	O2	N1	O4	111.148
O2	N1	O5	114.682	O2	O3	H6	101.054
O4	N1	O5	134.123

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

using model chemistry: B3LYP/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	0.525
2	O	-0.106
3	O	-0.294
4	O	-0.243
5	O	-0.260
6	H	0.378

	x	y	z	Total
	-1.057	0.768	1.658	2.111
CHELPG
AIM
ESP

	x	y	z
x	5.402	-0.665	-0.203
y	-0.665	3.535	0.152
z	-0.203	0.152	1.293

<r²>	99.382
(<r²>)^1/2	9.969

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

using model chemistry: B3LYP/3-21G

States and conformations

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