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	hartrees
Energy at 0K	-355.921277
Energy at 298.15K	-355.925203
HF Energy	-355.921277
Nuclear repulsion energy	187.227382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3596	48.22
2	A	1891	1799	373.46
3	A	1463	1392	71.98
4	A	1415	1347	221.91
5	A	1047	997	27.45
6	A	841	800	133.79
7	A	767	729	13.48
8	A	700	666	10.30
9	A	509	484	13.89
10	A	377	359	39.46
11	A	300	285	54.61
12	A	152	145	15.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.607	0.077	-0.001
O2	-0.591	-0.776	0.058
O3	-1.722	0.003	-0.138
O4	1.593	-0.594	-0.016
O5	0.427	1.255	0.003
H6	-1.907	0.350	0.749

	N1	O2	O3	O4	O5	H6
N1		1.4717	2.3343	1.1927	1.1920	2.6380
O2	1.4717		1.3877	2.1927	2.2725	1.8649
O3	2.3343	1.3877		3.3708	2.4909	0.9702
O4	1.1927	2.1927	3.3708		2.1863	3.7052
O5	1.1920	2.2725	2.4909	2.1863		2.6122
H6	2.6380	1.8649	0.9702	3.7052	2.6122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.413	O2	N1	O4	110.328
O2	N1	O5	116.718	O2	O3	H6	103.113
O4	N1	O5	132.931

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

using model chemistry: mPW1PW91/6-31G**

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	0.774
2	O	-0.191
3	O	-0.262
4	O	-0.336
5	O	-0.346
6	H	0.361

	x	y	z	Total
	-1.513	0.522	1.545	2.224
CHELPG
AIM
ESP

	x	y	z
x	5.184	-0.559	-0.147
y	-0.559	3.809	0.087
z	-0.147	0.087	1.925

<r²>	92.255
(<r²>)^1/2	9.605

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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