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	hartrees
Energy at 0K	-356.028744
Energy at 298.15K	-356.032646
HF Energy	-356.028744
Nuclear repulsion energy	186.659607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3601	51.63
2	A	1827	1763	425.44
3	A	1442	1392	61.34
4	A	1372	1324	224.24
5	A	1025	989	37.38
6	A	825	797	124.35
7	A	762	735	10.11
8	A	679	656	10.81
9	A	478	461	20.98
10	A	371	358	62.45
11	A	307	297	21.64
12	A	151	146	10.98

Atom	x (Å)	y (Å)	z (Å)
N1	0.593	0.069	-0.001
O2	-0.567	-0.745	0.080
O3	-1.733	-0.021	-0.144
O4	1.577	-0.600	-0.025
O5	0.442	1.251	0.003
H6	-1.905	0.429	0.696

	N1	O2	O3	O4	O5	H6
N1		1.4196	2.3325	1.1903	1.1915	2.6179
O2	1.4196		1.3906	2.1516	2.2380	1.8830
O3	2.3325	1.3906		3.3626	2.5247	0.9686
O4	1.1903	2.1516	3.3626		2.1715	3.7015
O5	1.1915	2.2380	2.5247	2.1715		2.5814
H6	2.6179	1.8830	0.9686	3.7015	2.5814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	112.192	O2	N1	O4	110.748
O2	N1	O5	117.725	O2	O3	H6	104.488
O4	N1	O5	131.490

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	1.124
2	O	-0.170
3	O	-0.213
4	O	-0.509
5	O	-0.466
6	H	0.234

	x	y	z	Total
	-1.421	0.478	1.432	2.074
CHELPG
AIM
ESP

	x	y	z
x	6.538	-0.355	-0.129
y	-0.355	4.984	0.042
z	-0.129	0.042	3.074

<r²>	93.439
(<r²>)^1/2	9.666

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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