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	hartrees
Energy at 0K	-355.713879
Energy at 298.15K
HF Energy	-355.393224
Nuclear repulsion energy	184.260844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3674	3485	41.78	73.15	0.29	0.45
2	A	1822	1729	286.91	2.86	0.72	0.84
3	A	1449	1375	62.91	6.94	0.60	0.75
4	A	1340	1271	213.82	8.32	0.20	0.33
5	A	975	925	30.93	4.63	0.21	0.34
6	A	795	754	121.42	5.48	0.14	0.24
7	A	722	685	11.55	0.15	0.74	0.85
8	A	652	618	14.45	6.70	0.71	0.83
9	A	451	427	24.93	15.86	0.29	0.45
10	A	370	351	61.33	2.57	0.74	0.85
11	A	302	286	28.92	3.11	0.50	0.67
12	A	146	139	12.33	0.49	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.625	0.081	-0.001
O2	-0.611	-0.797	0.052
O3	-1.747	0.019	-0.137
O4	1.616	-0.604	-0.014
O5	0.438	1.270	0.004
H6	-1.936	0.325	0.772

	N1	O2	O3	O4	O5	H6
N1		1.5178	2.3774	1.2048	1.2032	2.6861
O2	1.5178		1.4116	2.2368	2.3185	1.8792
O3	2.3774	1.4116		3.4229	2.5218	0.9772
O4	1.2048	2.2368	3.4229		2.2135	3.7543
O5	1.2032	2.3185	2.5218	2.2135		2.6675
H6	2.6861	1.8792	0.9772	3.7543	2.6675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	108.443	O2	N1	O4	109.951
O2	N1	O5	116.398	O2	O3	H6	102.218
O4	N1	O5	133.632

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

using model chemistry: B2PLYP=FULLultrafine/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	0.714
2	O	-0.188
3	O	-0.353
4	O	-0.304
5	O	-0.308
6	H	0.439

	x	y	z	Total
	-1.278	0.587	1.594	2.126
CHELPG
AIM
ESP

	x	y	z
x	5.458	-0.535	-0.157
y	-0.535	3.945	0.081
z	-0.157	0.081	1.942

<r²>	94.853
(<r²>)^1/2	9.739

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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