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	hartrees
Energy at 0K	-351.117203
Energy at 298.15K	-351.120553
HF Energy	-351.117203
Nuclear repulsion energy	177.105105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3196	27.93
2	A	1761	1548	39.48
3	A	1516	1333	20.49
4	A	1326	1165	88.30
5	A	1232	1082	3.99
6	A	835	734	34.09
7	A	621	545	5.63
8	A	565	496	7.31
9	A	442	389	1.31
10	A	331	291	45.93
11	A	263	231	8.72
12	A	128	113	6.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.621	0.074	-0.002
O2	-0.648	-0.868	0.026
O3	-1.748	0.008	-0.128
O4	1.733	-0.578	0.001
O5	0.360	1.338	-0.005
H6	-1.927	0.287	0.855

	N1	O2	O3	O4	O5	H6
N1		1.5808	2.3735	1.2889	1.2903	2.6968
O2	1.5808		1.4146	2.3986	2.4250	1.9123
O3	2.3735	1.4146		3.5323	2.4952	1.0371
O4	1.2889	2.3986	3.5323		2.3570	3.8564
O5	1.2903	2.4250	2.4952	2.3570		2.6590
H6	2.6968	1.9123	1.0371	3.8564	2.6590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	104.683	O2	N1	O4	113.016
O2	N1	O5	114.889	O2	O3	H6	101.405
O4	N1	O5	132.086

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

using model chemistry: mPW1PW91/STO-3G

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	0.147
2	O	-0.021
3	O	-0.132
4	O	-0.094
5	O	-0.104
6	H	0.203

	x	y	z	Total
	-1.227	0.170	1.314	1.806
CHELPG
AIM
ESP

	x	y	z
x	4.099	-0.484	-0.298
y	-0.484	2.473	0.112
z	-0.298	0.112	0.911

<r²>	98.189
(<r²>)^1/2	9.909

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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