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	hartrees
Energy at 0K	-354.445269
Energy at 298.15K	-354.449097
HF Energy	-354.445269
Nuclear repulsion energy	185.665123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3534	50.43
2	A	1853	1831	377.83
3	A	1373	1357	235.12
4	A	1359	1343	43.63
5	A	1008	997	69.63
6	A	805	796	95.30
7	A	726	718	9.03
8	A	661	653	9.21
9	A	431	426	13.71
10	A	369	365	79.67
11	A	296	293	13.41
12	A	165	163	13.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.638	0.081	0.001
O2	-0.639	-0.785	0.039
O3	-1.729	0.034	-0.131
O4	1.600	-0.612	-0.007
O5	0.454	1.252	0.000
H6	-1.956	0.316	0.783

	N1	O2	O3	O4	O5	H6
N1		1.5439	2.3720	1.1853	1.1854	2.7200
O2	1.5439		1.3744	2.2465	2.3120	1.8706
O3	2.3720	1.3744		3.3940	2.5035	0.9832
O4	1.1853	2.2465	3.3940		2.1880	3.7591
O5	1.1854	2.3120	2.5035	2.1880		2.7014
H6	2.7200	1.8706	0.9832	3.7591	2.7014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.607	O2	N1	O4	110.107
O2	N1	O5	115.171	O2	O3	H6	103.777
O4	N1	O5	134.716

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

using model chemistry: LSDA/TZVP

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	0.167
2	O	-0.098
3	O	-0.213
4	O	-0.090
5	O	-0.073
6	H	0.308

	x	y	z	Total
	-1.320	0.648	1.637	2.201
CHELPG
AIM
ESP

	x	y	z
x	6.283	-0.408	-0.155
y	-0.408	4.525	0.067
z	-0.155	0.067	2.387

<r²>	94.462
(<r²>)^1/2	9.719

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

using model chemistry: LSDA/TZVP

States and conformations

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