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	hartrees
Energy at 0K	-356.042776
Energy at 298.15K	-356.046634
HF Energy	-356.042776
Nuclear repulsion energy	185.945228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3577	42.38
2	A	1823	1759	349.99
3	A	1453	1402	61.88
4	A	1366	1319	207.55
5	A	1010	975	31.39
6	A	819	791	112.57
7	A	753	727	10.43
8	A	672	648	10.01
9	A	477	460	16.99
10	A	363	350	40.69
11	A	297	287	39.97
12	A	153	147	13.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.620	0.079	-0.002
O2	-0.607	-0.783	0.050
O3	-1.739	0.014	-0.133
O4	1.600	-0.603	-0.011
O5	0.442	1.258	0.001
H6	-1.915	0.357	0.759

	N1	O2	O3	O4	O5	H6
N1		1.5002	2.3633	1.1932	1.1921	2.6614
O2	1.5002		1.3963	2.2146	2.2948	1.8740
O3	2.3633	1.3963		3.3968	2.5140	0.9716
O4	1.1932	2.2146	3.3968		2.1908	3.7237
O5	1.1921	2.2948	2.5140	2.1908		2.6351
H6	2.6614	1.8740	0.9716	3.7237	2.6351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.301	O2	N1	O4	110.097
O2	N1	O5	116.477	O2	O3	H6	103.170
O4	N1	O5	133.408

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.778
2	O	-0.221
3	O	-0.238
4	O	-0.324
5	O	-0.325
6	H	0.329

	x	y	z	Total
	-1.388	0.509	1.403	2.038
CHELPG
AIM
ESP

	x	y	z
x	5.623	-0.444	-0.153
y	-0.444	4.075	0.079
z	-0.153	0.079	2.372

<r²>	93.367
(<r²>)^1/2	9.663

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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