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	hartrees
Energy at 0K	-355.756052
Energy at 298.15K	-355.759717
HF Energy	-355.756052
Nuclear repulsion energy	181.084144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3413	40.03
2	A	1720	1640	268.74
3	A	1394	1329	69.84
4	A	1295	1235	218.07
5	A	925	883	30.77
6	A	777	741	108.71
7	A	692	660	9.35
8	A	613	584	17.02
9	A	451	430	6.25
10	A	359	342	113.40
11	A	275	262	15.75
12	A	131	125	13.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.643	0.081	0.004
O2	-0.628	-0.815	0.082
O3	-1.779	0.028	-0.159
O4	1.644	-0.609	-0.033
O5	0.454	1.282	0.014
H6	-2.021	0.348	0.740

	N1	O2	O3	O4	O5	H6
N1		1.5571	2.4281	1.2161	1.2165	2.7766
O2	1.5571		1.4466	2.2840	2.3609	1.9300
O3	2.4281	1.4466		3.4837	2.5667	0.9843
O4	1.2161	2.2840	3.4837		2.2355	3.8655
O5	1.2165	2.3609	2.5667	2.2355		2.7427
H6	2.7766	1.9300	0.9843	3.8655	2.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	107.817	O2	N1	O4	110.290
O2	N1	O5	116.144	O2	O3	H6	103.470
O4	N1	O5	133.552

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

using model chemistry: B1B95/6-31G

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	0.464
2	O	-0.142
3	O	-0.316
4	O	-0.205
5	O	-0.217
6	H	0.417

	x	y	z	Total
	-1.362	0.717	1.870	2.422
CHELPG
AIM
ESP

	x	y	z
x	5.730	-0.688	-0.189
y	-0.688	3.962	0.083
z	-0.189	0.083	1.551

<r²>	98.234
(<r²>)^1/2	9.911

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

using model chemistry: B1B95/6-31G

States and conformations

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