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	hartrees
Energy at 0K	-355.791346
Energy at 298.15K	-355.795047
HF Energy	-355.791346
Nuclear repulsion energy	182.128296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3493	16.73
2	A	1801	1783	328.41
3	A	1419	1404	48.82
4	A	1335	1321	232.39
5	A	958	948	71.43
6	A	788	780	82.25
7	A	696	688	12.96
8	A	617	610	6.86
9	A	392	388	88.01
10	A	379	376	9.76
11	A	275	272	5.20
12	A	159	157	10.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.663	0.081	-0.000
O2	-0.676	-0.799	0.038
O3	-1.770	0.055	-0.131
O4	1.623	-0.634	-0.006
O5	0.492	1.266	0.001
H6	-1.987	0.336	0.785

	N1	O2	O3	O4	O5	H6
N1		1.6029	2.4366	1.1975	1.1977	2.7753
O2	1.6029		1.3975	2.3061	2.3729	1.8872
O3	2.4366	1.3975		3.4649	2.5691	0.9821
O4	1.1975	2.3061	3.4649		2.2121	3.8211
O5	1.1977	2.3729	2.5691	2.2121		2.7611
H6	2.7753	1.8872	0.9821	3.8211	2.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.407	O2	N1	O4	110.028
O2	N1	O5	115.068	O2	O3	H6	103.570
O4	N1	O5	134.896

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

using model chemistry: PBEPBE/6-311G*

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	0.400
2	O	-0.144
3	O	-0.327
4	O	-0.170
5	O	-0.167
6	H	0.408

	x	y	z	Total
	-1.087	0.702	1.661	2.105
CHELPG
AIM
ESP

	x	y	z
x	6.065	-0.464	-0.198
y	-0.464	4.109	0.080
z	-0.198	0.080	1.890

<r²>	97.548
(<r²>)^1/2	9.877

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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