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	hartrees
Energy at 0K	-355.936969
Energy at 298.15K	-355.940865
HF Energy	-355.936969
Nuclear repulsion energy	186.916275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3596	64.01
2	A	1868	1778	436.86
3	A	1449	1379	67.28
4	A	1404	1336	227.31
5	A	1043	992	31.32
6	A	829	789	135.61
7	A	763	726	11.30
8	A	692	659	11.06
9	A	501	477	15.49
10	A	367	349	47.78
11	A	305	290	50.77
12	A	144	137	16.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.611	0.077	0.001
O2	-0.597	-0.770	0.053
O3	-1.726	0.012	-0.138
O4	1.590	-0.604	-0.014
O5	0.442	1.256	0.004
H6	-1.952	0.307	0.759

	N1	O2	O3	O4	O5	H6
N1		1.4762	2.3423	1.1928	1.1915	2.6828
O2	1.4762		1.3874	2.1947	2.2781	1.8698
O3	2.3423	1.3874		3.3758	2.5042	0.9705
O4	1.1928	2.1947	3.3758		2.1860	3.7388
O5	1.1915	2.2781	2.5042	2.1860		2.6841
H6	2.6828	1.8698	0.9705	3.7388	2.6841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.727	O2	N1	O4	110.178
O2	N1	O5	116.886	O2	O3	H6	103.521
O4	N1	O5	132.922

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.013
2	O	0.114
3	O	-0.349
4	O	-0.060
5	O	-0.073
6	H	0.381

	x	y	z	Total
	-1.609	0.478	1.589	2.312
CHELPG
AIM
ESP

	x	y	z
x	6.044	-0.458	-0.111
y	-0.458	4.643	0.043
z	-0.111	0.043	2.578

<r²>	93.149
(<r²>)^1/2	9.651

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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