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	hartrees
Energy at 0K	-356.041438
Energy at 298.15K	-356.045373
HF Energy	-356.041438
Nuclear repulsion energy	187.267960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3599	54.97
2	A	1855	1775	462.13
3	A	1436	1374	67.14
4	A	1394	1334	235.79
5	A	1037	992	35.12
6	A	841	804	137.53
7	A	761	728	11.34
8	A	685	656	12.99
9	A	488	467	19.13
10	A	380	364	75.14
11	A	322	308	23.13
12	A	146	140	12.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.619	0.077	0.001
O2	-0.609	-0.773	0.056
O3	-1.725	0.023	-0.140
O4	1.586	-0.602	-0.016
O5	0.449	1.246	0.005
H6	-1.951	0.315	0.755

	N1	O2	O3	O4	O5	H6
N1		1.4939	2.3486	1.1817	1.1811	2.6889
O2	1.4939		1.3845	2.2021	2.2794	1.8637
O3	2.3486	1.3845		3.3713	2.4985	0.9675
O4	1.1817	2.2021	3.3713		2.1697	3.7344
O5	1.1811	2.2794	2.4985	2.1697		2.6816
H6	2.6889	1.8637	0.9675	3.7344	2.6816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.305	O2	N1	O4	110.238
O2	N1	O5	116.392	O2	O3	H6	103.393
O4	N1	O5	133.358

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

using model chemistry: B1B95/TZVP

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	0.250
2	O	-0.082
3	O	-0.216
4	O	-0.131
5	O	-0.118
6	H	0.297

	x	y	z	Total
	-1.455	0.545	1.595	2.227
CHELPG
AIM
ESP

	x	y	z
x	5.739	-0.525	-0.135
y	-0.525	4.354	0.063
z	-0.135	0.063	2.263

<r²>	92.925
(<r²>)^1/2	9.640

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

using model chemistry: B1B95/TZVP

States and conformations

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