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	hartrees
Energy at 0K	-355.718705
Energy at 298.15K	-355.722662
HF Energy	-355.718705
Nuclear repulsion energy	187.565653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3611	53.37
2	A	1867	1795	427.37
3	A	1464	1407	66.10
4	A	1404	1350	215.61
5	A	1046	1006	30.66
6	A	835	803	129.84
7	A	775	745	9.71
8	A	702	675	10.26
9	A	509	490	17.25
10	A	376	361	40.15
11	A	307	295	43.06
12	A	153	147	13.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.607	0.077	-0.001
O2	-0.594	-0.771	0.051
O3	-1.719	0.007	-0.134
O4	1.587	-0.598	-0.012
O5	0.434	1.253	0.001
H6	-1.915	0.337	0.758

	N1	O2	O3	O4	O5	H6
N1		1.4715	2.3317	1.1900	1.1885	2.6469
O2	1.4715		1.3812	2.1883	2.2707	1.8638
O3	2.3317	1.3812		3.3637	2.4915	0.9709
O4	1.1900	2.1883	3.3637		2.1812	3.7055
O5	1.1885	2.2707	2.4915	2.1812		2.6325
H6	2.6469	1.8638	0.9709	3.7055	2.6325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.610	O2	N1	O4	110.168
O2	N1	O5	116.826	O2	O3	H6	103.442
O4	N1	O5	132.989

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

using model chemistry: PBE1PBE/aug-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	1.194
2	O	-0.261
3	O	-0.155
4	O	-0.512
5	O	-0.454
6	H	0.188

	x	y	z	Total
	-1.532	0.472	1.420	2.142
CHELPG
AIM
ESP

	x	y	z
x	6.325	-0.397	-0.123
y	-0.397	4.882	0.051
z	-0.123	0.051	2.988

<r²>	92.473
(<r²>)^1/2	9.616

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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