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	hartrees
Energy at 0K	-355.945761
Energy at 298.15K	-355.949910
HF Energy	-355.945761
Nuclear repulsion energy	188.450668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3778	69.89
2	A	1861	1861	481.97
3	A	1485	1485	74.49
4	A	1422	1422	217.09
5	A	1085	1085	13.64
6	A	876	876	155.53
7	A	797	797	12.81
8	A	731	731	6.60
9	A	558	558	7.82
10	A	413	413	52.21
11	A	346	346	43.77
12	A	175	175	9.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.596	0.075	-0.001
O2	-0.577	-0.771	0.069
O3	-1.711	-0.008	-0.142
O4	1.585	-0.585	-0.021
O5	0.417	1.250	0.004
H6	-1.888	0.386	0.728

	N1	O2	O3	O4	O5	H6
N1		1.4478	2.3125	1.1891	1.1889	2.6077
O2	1.4478		1.3826	2.1726	2.2530	1.8684
O3	2.3125	1.3826		3.3485	2.4759	0.9714
O4	1.1891	2.1726	3.3485		2.1753	3.6837
O5	1.1889	2.2530	2.4759	2.1753		2.5659
H6	2.6077	1.8684	0.9714	3.6837	2.5659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.555	O2	N1	O4	110.572
O2	N1	O5	117.060	O2	O3	H6	103.690
O4	N1	O5	132.339

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

using model chemistry: M06-2X/aug-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	1.052
2	O	-0.253
3	O	-0.141
4	O	-0.449
5	O	-0.392
6	H	0.183

	x	y	z	Total
	-1.611	0.501	1.398	2.191
CHELPG
AIM
ESP

	x	y	z
x	6.025	-0.484	-0.109
y	-0.484	4.779	0.056
z	-0.109	0.056	2.913

<r²>	91.660
(<r²>)^1/2	9.574

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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