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	hartrees
Energy at 0K	-356.019848
Energy at 298.15K	-356.023944
HF Energy	-356.019848
Nuclear repulsion energy	188.888411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3623	72.23
2	A	1851	1768	494.36
3	A	1473	1407	76.45
4	A	1412	1348	233.31
5	A	1089	1040	11.98
6	A	883	844	173.12
7	A	803	767	14.25
8	A	734	701	6.71
9	A	560	535	7.84
10	A	396	378	28.01
11	A	329	315	66.69
12	A	161	154	12.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.584	0.069	-0.000
O2	-0.555	-0.754	0.084
O3	-1.710	-0.028	-0.146
O4	1.577	-0.578	-0.028
O5	0.411	1.245	0.004
H6	-1.867	0.441	0.686

	N1	O2	O3	O4	O5	H6
N1		1.4080	2.3007	1.1861	1.1880	2.5723
O2	1.4080		1.3837	2.1427	2.2215	1.8744
O3	2.3007	1.3837		3.3355	2.4782	0.9680
O4	1.1861	2.1427	3.3355		2.1641	3.6624
O5	1.1880	2.2215	2.4782	2.1641		2.5101
H6	2.5723	1.8744	0.9680	3.6624	2.5101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	110.996	O2	N1	O4	111.092
O2	N1	O5	117.439	O2	O3	H6	104.300
O4	N1	O5	131.433

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

using model chemistry: M06-2X/cc-pVTZ

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	0.475
2	O	-0.096
3	O	-0.197
4	O	-0.224
5	O	-0.227
6	H	0.269

	x	y	z	Total
	-1.568	0.530	1.430	2.187
CHELPG
AIM
ESP

	x	y	z
x	5.436	-0.609	-0.113
y	-0.609	4.210	0.089
z	-0.113	0.089	2.281

<r²>	91.224
(<r²>)^1/2	9.551

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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