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	hartrees
Energy at 0K	-355.682349
Energy at 298.15K	-355.686292
HF Energy	-355.682349
Nuclear repulsion energy	187.472149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3579	54.26
2	A	1907	1834	388.93
3	A	1455	1399	71.29
4	A	1422	1367	220.41
5	A	1040	1000	31.68
6	A	842	810	128.81
7	A	771	742	13.41
8	A	698	671	13.15
9	A	499	480	19.48
10	A	377	362	34.46
11	A	302	290	48.51
12	A	156	150	15.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.612	0.078	-0.002
O2	-0.598	-0.776	0.058
O3	-1.720	0.006	-0.137
O4	1.589	-0.595	-0.015
O5	0.430	1.250	0.002
H6	-1.897	0.365	0.751

	N1	O2	O3	O4	O5	H6
N1		1.4824	2.3376	1.1864	1.1865	2.6354
O2	1.4824		1.3816	2.1961	2.2726	1.8621
O3	2.3376	1.3816		3.3659	2.4879	0.9741
O4	1.1864	2.1961	3.3659		2.1794	3.6961
O5	1.1865	2.2726	2.4879	2.1794		2.5999
H6	2.6354	1.8621	0.9741	3.6961	2.5999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.360	O2	N1	O4	110.258
O2	N1	O5	116.311	O2	O3	H6	103.094
O4	N1	O5	133.408

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.428
2	O	-0.139
3	O	-0.095
4	O	-0.191
5	O	-0.195
6	H	0.193

	x	y	z	Total
	-1.369	0.571	1.491	2.103
CHELPG
AIM
ESP

	x	y	z
x	5.085	-0.590	-0.155
y	-0.590	3.706	0.083
z	-0.155	0.083	1.709

<r²>	92.138
(<r²>)^1/2	9.599

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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