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	hartrees
Energy at 0K	-356.167173
Energy at 298.15K	-356.171013
HF Energy	-356.167173
Nuclear repulsion energy	185.268690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3580	53.03
2	A	1784	1726	422.50
3	A	1428	1382	59.94
4	A	1345	1301	227.62
5	A	995	963	41.27
6	A	814	787	120.11
7	A	744	720	10.34
8	A	657	636	10.17
9	A	457	442	21.03
10	A	367	355	69.77
11	A	304	294	14.89
12	A	147	142	10.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.633	0.079	0.000
O2	-0.624	-0.777	0.042
O3	-1.752	0.033	-0.131
O4	1.595	-0.619	-0.009
O5	0.473	1.255	0.001
H6	-1.970	0.311	0.773

	N1	O2	O3	O4	O5	H6
N1		1.5212	2.3889	1.1886	1.1868	2.7248
O2	1.5212		1.4000	2.2254	2.3094	1.8791
O3	2.3889	1.4000		3.4124	2.5414	0.9707
O4	1.1886	2.2254	3.4124		2.1840	3.7663
O5	1.1868	2.3094	2.5414	2.1840		2.7297
H6	2.7248	1.8791	0.9707	3.7663	2.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.660	O2	N1	O4	109.810
O2	N1	O5	116.500	O2	O3	H6	103.375
O4	N1	O5	133.681

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	1.025
2	O	-0.170
3	O	-0.208
4	O	-0.460
5	O	-0.422
6	H	0.234

	x	y	z	Total
	-1.362	0.505	1.440	2.045
CHELPG
AIM
ESP

	x	y	z
x	6.762	-0.346	-0.132
y	-0.346	5.096	0.041
z	-0.132	0.041	3.126

<r²>	94.930
(<r²>)^1/2	9.743

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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