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	hartrees
Energy at 0K	-354.362945
Energy at 298.15K	-354.367188
HF Energy	-354.362945
Nuclear repulsion energy	193.704840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4087	3705	94.64
2	A	1910	1731	766.80
3	A	1621	1469	95.21
4	A	1552	1407	272.35
5	A	1233	1117	3.34
6	A	1048	949	165.25
7	A	913	828	24.96
8	A	831	753	7.88
9	A	658	596	0.83
10	A	434	394	18.50
11	A	302	274	97.25
12	A	144	131	17.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	0.062	0.003
O2	-0.544	-0.729	0.100
O3	-1.681	-0.028	-0.154
O4	1.544	-0.571	-0.038
O5	0.418	1.219	0.009
H6	-1.862	0.442	0.646

	N1	O2	O3	O4	O5	H6
N1		1.3666	2.2546	1.1651	1.1670	2.5408
O2	1.3666		1.3595	2.0987	2.1747	1.8460
O3	2.2546	1.3595		3.2723	2.4470	0.9458
O4	1.1651	2.0987	3.2723		2.1150	3.6190
O5	1.1670	2.1747	2.4470	2.1150		2.4917
H6	2.5408	1.8460	0.9458	3.6190	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	111.592	O2	N1	O4	111.744
O2	N1	O5	118.049	O2	O3	H6	104.986
O4	N1	O5	130.174

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

using model chemistry: HF/Def2TZVPP

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	0.748
2	O	-0.056
3	O	-0.160
4	O	-0.380
5	O	-0.396
6	H	0.244

	x	y	z	Total
	-2.089	0.434	1.420	2.562
CHELPG
AIM
ESP

	x	y	z
x	4.979	-0.713	-0.077
y	-0.713	4.084	0.082
z	-0.077	0.082	2.276

<r²>	87.754
(<r²>)^1/2	9.368

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

using model chemistry: HF/Def2TZVPP

States and conformations

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