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	hartrees
Energy at 0K	-356.159562
Energy at 298.15K	-356.163425
HF Energy	-356.159562
Nuclear repulsion energy	185.394411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3585	50.27
2	A	1801	1741	405.68
3	A	1434	1386	61.91
4	A	1353	1308	232.90
5	A	998	965	39.69
6	A	819	792	123.70
7	A	748	723	11.79
8	A	660	638	10.64
9	A	460	445	20.77
10	A	373	361	69.86
11	A	307	296	15.01
12	A	149	144	10.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.631	0.079	-0.000
O2	-0.621	-0.779	0.047
O3	-1.750	0.030	-0.134
O4	1.596	-0.616	-0.011
O5	0.468	1.255	0.002
H6	-1.954	0.328	0.767

	N1	O2	O3	O4	O5	H6
N1		1.5187	2.3857	1.1885	1.1871	2.7078
O2	1.5187		1.4002	2.2238	2.3072	1.8758
O3	2.3857	1.4002		3.4098	2.5376	0.9702
O4	1.1885	2.2238	3.4098		2.1840	3.7543
O5	1.1871	2.3072	2.5376	2.1840		2.7032
H6	2.7078	1.8758	0.9702	3.7543	2.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.571	O2	N1	O4	109.860
O2	N1	O5	116.473	O2	O3	H6	103.123
O4	N1	O5	133.655

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

using model chemistry: B3LYP/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	0.440
2	O	-0.120
3	O	-0.165
4	O	-0.198
5	O	-0.194
6	H	0.236

	x	y	z	Total
	-1.339	0.525	1.470	2.057
CHELPG
AIM
ESP

	x	y	z
x	5.921	-0.488	-0.143
y	-0.488	4.317	0.067
z	-0.143	0.067	2.329

<r²>	94.508
(<r²>)^1/2	9.722

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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