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	hartrees
Energy at 0K	-355.496808
Energy at 298.15K	-355.500502
HF Energy	-355.496808
Nuclear repulsion energy	181.057726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3419	39.29
2	A	1731	1654	268.67
3	A	1399	1338	69.07
4	A	1301	1243	218.67
5	A	931	890	31.52
6	A	780	745	106.89
7	A	695	664	9.28
8	A	618	591	16.55
9	A	454	434	6.81
10	A	362	346	107.28
11	A	284	272	21.86
12	A	133	127	13.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.643	0.081	0.004
O2	-0.629	-0.812	0.079
O3	-1.780	0.028	-0.158
O4	1.642	-0.613	-0.031
O5	0.457	1.283	0.013
H6	-2.024	0.343	0.743

	N1	O2	O3	O4	O5	H6
N1		1.5560	2.4289	1.2168	1.2171	2.7801
O2	1.5560		1.4447	2.2829	2.3615	1.9296
O3	2.4289	1.4447		3.4842	2.5710	0.9853
O4	1.2168	2.2829	3.4842		2.2365	3.8674
O5	1.2171	2.3615	2.5710	2.2365		2.7518
H6	2.7801	1.9296	0.9853	3.8674	2.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.030	O2	N1	O4	110.236
O2	N1	O5	116.230	O2	O3	H6	103.519
O4	N1	O5	133.521

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

using model chemistry: PBE1PBE/6-31G

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	-0.144
3	O	-0.319
4	O	-0.210
5	O	-0.223
6	H	0.420

	x	y	z	Total
	-1.375	0.708	1.873	2.429
CHELPG
AIM
ESP

	x	y	z
x	5.726	-0.681	-0.189
y	-0.681	3.963	0.082
z	-0.189	0.082	1.557

<r²>	98.340
(<r²>)^1/2	9.917

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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