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	hartrees
Energy at 0K	-355.646244
Energy at 298.15K	-355.650188
HF Energy	-355.646244
Nuclear repulsion energy	187.321496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3541	44.24
2	A	1899	1810	373.27
3	A	1484	1415	68.01
4	A	1420	1354	224.71
5	A	1053	1003	26.37
6	A	842	803	133.67
7	A	769	733	13.54
8	A	703	670	10.18
9	A	511	487	13.32
10	A	381	363	42.69
11	A	304	289	52.42
12	A	154	146	15.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.606	0.077	-0.001
O2	-0.590	-0.776	0.057
O3	-1.720	0.003	-0.138
O4	1.593	-0.593	-0.015
O5	0.425	1.255	0.003
H6	-1.907	0.345	0.756

	N1	O2	O3	O4	O5	H6
N1		1.4703	2.3316	1.1926	1.1918	2.6382
O2	1.4703		1.3861	2.1912	2.2710	1.8649
O3	2.3316	1.3861		3.3681	2.4880	0.9744
O4	1.1926	2.1912	3.3681		2.1863	3.7037
O5	1.1918	2.2710	2.4880	2.1863		2.6141
H6	2.6382	1.8649	0.9744	3.7037	2.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.395	O2	N1	O4	110.311
O2	N1	O5	116.711	O2	O3	H6	102.985
O4	N1	O5	132.955

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

using model chemistry: PBE1PBE/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	0.767
2	O	-0.187
3	O	-0.347
4	O	-0.333
5	O	-0.342
6	H	0.443

	x	y	z	Total
	-1.505	0.510	1.567	2.231
CHELPG
AIM
ESP

	x	y	z
x	5.160	-0.556	-0.148
y	-0.556	3.793	0.089
z	-0.148	0.089	1.925

<r²>	92.188
(<r²>)^1/2	9.601

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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