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	hartrees
Energy at 0K	-355.691695
Energy at 298.15K	-355.695366
HF Energy	-355.691695
Nuclear repulsion energy	182.150779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3453	22.10
2	A	1808	1778	287.83
3	A	1406	1383	52.03
4	A	1340	1318	212.76
5	A	966	950	59.57
6	A	775	762	79.79
7	A	691	680	11.56
8	A	622	612	6.71
9	A	391	385	25.58
10	A	367	361	57.48
11	A	279	275	10.89
12	A	157	154	10.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.650	0.081	-0.002
O2	-0.658	-0.804	0.038
O3	-1.766	0.041	-0.130
O4	1.630	-0.625	-0.005
O5	0.469	1.274	-0.001
H6	-1.949	0.336	0.796

	N1	O2	O3	O4	O5	H6
N1		1.5796	2.4194	1.2074	1.2066	2.7311
O2	1.5796		1.4033	2.2947	2.3640	1.8817
O3	2.4194	1.4033		3.4621	2.5555	0.9882
O4	1.2074	2.2947	3.4621		2.2256	3.7911
O5	1.2066	2.3640	2.5555	2.2256		2.7135
H6	2.7311	1.8817	0.9882	3.7911	2.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.262	O2	N1	O4	110.126
O2	N1	O5	115.437	O2	O3	H6	102.386
O4	N1	O5	134.422

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

using model chemistry: PBEPBEultrafine/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	0.660
2	O	-0.177
3	O	-0.322
4	O	-0.288
5	O	-0.292
6	H	0.418

	x	y	z	Total
	-1.199	0.602	1.546	2.047
CHELPG
AIM
ESP

	x	y	z
x	5.897	-0.442	-0.186
y	-0.442	4.018	0.088
z	-0.186	0.088	2.014

<r²>	96.871
(<r²>)^1/2	9.842

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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