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	hartrees
Energy at 0K	-355.766619
Energy at 298.15K	-355.770313
HF Energy	-355.766619
Nuclear repulsion energy	182.203519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3539	35.52
2	A	1782	1771	343.81
3	A	1379	1371	53.12
4	A	1324	1316	211.12
5	A	954	948	70.55
6	A	770	766	81.93
7	A	695	691	8.90
8	A	617	613	5.59
9	A	387	384	15.74
10	A	370	368	66.74
11	A	277	275	4.57
12	A	157	156	8.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.654	0.082	-0.000
O2	-0.663	-0.796	0.030
O3	-1.770	0.049	-0.126
O4	1.622	-0.635	-0.002
O5	0.486	1.272	-0.002
H6	-1.980	0.311	0.800

	N1	O2	O3	O4	O5	H6
N1		1.5835	2.4273	1.2041	1.2025	2.7621
O2	1.5835		1.4005	2.2908	2.3667	1.8842
O3	2.4273	1.4005		3.4617	2.5694	0.9842
O4	1.2041	2.2908	3.4617		2.2200	3.8087
O5	1.2025	2.3667	2.5694	2.2200		2.7654
H6	2.7621	1.8842	0.9842	3.8087	2.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.710	O2	N1	O4	109.780
O2	N1	O5	115.640	O2	O3	H6	102.992
O4	N1	O5	134.574

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.976
2	O	-0.189
3	O	-0.129
4	O	-0.436
5	O	-0.393
6	H	0.171

	x	y	z	Total
	-1.209	0.569	1.413	1.945
CHELPG
AIM
ESP

	x	y	z
x	7.379	-0.250	-0.153
y	-0.250	5.319	0.051
z	-0.153	0.051	3.226

<r²>	97.632
(<r²>)^1/2	9.881

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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