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	hartrees
Energy at 0K	-356.044198
Energy at 298.15K	-356.048025
HF Energy	-356.044198
Nuclear repulsion energy	185.024829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3543	45.20
2	A	1839	1783	357.03
3	A	1426	1383	60.01
4	A	1375	1334	226.79
5	A	991	961	40.71
6	A	815	791	112.40
7	A	735	713	12.76
8	A	657	638	11.08
9	A	453	440	20.78
10	A	365	354	50.35
11	A	298	290	29.67
12	A	151	147	12.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.630	0.079	-0.002
O2	-0.622	-0.788	0.057
O3	-1.746	0.021	-0.138
O4	1.606	-0.608	-0.015
O5	0.451	1.259	0.003
H6	-1.923	0.366	0.759

	N1	O2	O3	O4	O5	H6
N1		1.5238	2.3806	1.1935	1.1933	2.6798
O2	1.5238		1.3990	2.2357	2.3118	1.8764
O3	2.3806	1.3990		3.4124	2.5257	0.9776
O4	1.1935	2.2357	3.4124		2.1953	3.7420
O5	1.1933	2.3118	2.5257	2.1953		2.6471
H6	2.6798	1.8764	0.9776	3.7420	2.6471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.996	O2	N1	O4	110.125
O2	N1	O5	116.071	O2	O3	H6	102.846
O4	N1	O5	133.782

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

using model chemistry: B3LYPultrafine/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	0.399
2	O	-0.141
3	O	-0.094
4	O	-0.174
5	O	-0.178
6	H	0.187

	x	y	z	Total
	-1.247	0.606	1.482	2.030
CHELPG
AIM
ESP

	x	y	z
x	5.349	-0.568	-0.172
y	-0.568	3.788	0.084
z	-0.172	0.084	1.726

<r²>	94.329
(<r²>)^1/2	9.712

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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