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	hartrees
Energy at 0K	-355.993617
Energy at 298.15K	-355.997302
HF Energy	-355.993617
Nuclear repulsion energy	182.357979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3551	34.70
2	A	1780	1752	365.86
3	A	1392	1370	50.58
4	A	1321	1301	227.10
5	A	944	930	74.46
6	A	786	774	90.82
7	A	698	688	9.66
8	A	609	600	5.14
9	A	385	379	72.18
10	A	373	367	15.24
11	A	276	272	2.12
12	A	151	148	8.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.667	0.080	-0.000
O2	-0.682	-0.789	0.030
O3	-1.781	0.064	-0.125
O4	1.611	-0.646	-0.003
O5	0.516	1.260	-0.002
H6	-1.987	0.325	0.792

	N1	O2	O3	O4	O5	H6
N1		1.6052	2.4515	1.1907	1.1891	2.7807
O2	1.6052		1.3999	2.2973	2.3735	1.8774
O3	2.4515	1.3999		3.4675	2.5926	0.9752
O4	1.1907	2.2973	3.4675		2.1979	3.8102
O5	1.1891	2.3735	2.5926	2.1979		2.7871
H6	2.7807	1.8774	0.9752	3.8102	2.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.136	O2	N1	O4	109.614
O2	N1	O5	115.487	O2	O3	H6	102.987
O4	N1	O5	134.894

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

using model chemistry: B97D3/aug-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	1.046
2	O	-0.203
3	O	-0.186
4	O	-0.460
5	O	-0.425
6	H	0.228

	x	y	z	Total
	-1.052	0.633	1.406	1.866
CHELPG
AIM
ESP

	x	y	z
x	7.424	-0.221	-0.149
y	-0.221	5.314	0.045
z	-0.149	0.045	3.250

<r²>	97.809
(<r²>)^1/2	9.890

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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