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	hartrees
Energy at 0K	-354.456873
Energy at 298.15K	-354.460718
HF Energy	-354.456873
Nuclear repulsion energy	186.717409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3552	49.60
2	A	1858	1838	356.57
3	A	1391	1376	78.67
4	A	1371	1356	194.77
5	A	1019	1007	58.48
6	A	805	796	100.41
7	A	743	734	8.89
8	A	674	667	10.34
9	A	449	444	21.30
10	A	353	349	37.99
11	A	287	284	34.61
12	A	170	168	14.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.627	0.082	-0.003
O2	-0.617	-0.787	0.043
O3	-1.719	0.015	-0.129
O4	1.599	-0.596	-0.006
O5	0.427	1.250	-0.002
H6	-1.899	0.359	0.772

	N1	O2	O3	O4	O5	H6
N1		1.5183	2.3506	1.1851	1.1851	2.6569
O2	1.5183		1.3740	2.2247	2.2896	1.8677
O3	2.3506	1.3740		3.3761	2.4794	0.9816
O4	1.1851	2.2247	3.3761		2.1868	3.7088
O5	1.1851	2.2896	2.4794	2.1868		2.6085
H6	2.6569	1.8677	0.9816	3.7088	2.6085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.620	O2	N1	O4	110.149
O2	N1	O5	115.202	O2	O3	H6	103.659
O4	N1	O5	134.631

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

using model chemistry: LSDA/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	0.352
2	O	-0.107
3	O	-0.152
4	O	-0.164
5	O	-0.163
6	H	0.234

	x	y	z	Total
	-1.296	0.599	1.465	2.045
CHELPG
AIM
ESP

	x	y	z
x	6.049	-0.432	-0.155
y	-0.432	4.327	0.082
z	-0.155	0.082	2.381

<r²>	93.010
(<r²>)^1/2	9.644

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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