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	hartrees
Energy at 0K	-356.082347
Energy at 298.15K	-356.086180
HF Energy	-356.082347
Nuclear repulsion energy	184.986861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3586	52.11
2	A	1800	1747	405.37
3	A	1433	1390	60.96
4	A	1356	1316	220.48
5	A	992	963	41.41
6	A	805	781	113.91
7	A	738	716	9.80
8	A	657	638	9.74
9	A	458	445	19.57
10	A	366	355	64.40
11	A	302	293	19.08
12	A	147	142	11.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.627	0.079	-0.000
O2	-0.620	-0.781	0.046
O3	-1.749	0.026	-0.133
O4	1.601	-0.616	-0.010
O5	0.463	1.262	0.002
H6	-1.959	0.321	0.771

	N1	O2	O3	O4	O5	H6
N1		1.5152	2.3804	1.1964	1.1943	2.7096
O2	1.5152		1.3995	2.2277	2.3121	1.8795
O3	2.3804	1.3995		3.4132	2.5369	0.9741
O4	1.1964	2.2277	3.4132		2.1959	3.7633
O5	1.1943	2.3121	2.5369	2.1959		2.7097
H6	2.7096	1.8795	0.9741	3.7633	2.7097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.441	O2	N1	O4	109.918
O2	N1	O5	116.652	O2	O3	H6	103.259
O4	N1	O5	133.418

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

using model chemistry: B3LYPultrafine/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	1.015
2	O	-0.219
3	O	-0.122
4	O	-0.439
5	O	-0.390
6	H	0.154

	x	y	z	Total
	-1.422	0.503	1.437	2.083
CHELPG
AIM
ESP

	x	y	z
x	6.708	-0.367	-0.132
y	-0.367	5.053	0.048
z	-0.132	0.048	3.057

<r²>	95.012
(<r²>)^1/2	9.747

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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