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	hartrees
Energy at 0K	-356.014431
Energy at 298.15K	-356.018313
HF Energy	-356.014431
Nuclear repulsion energy	185.873447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3596	50.57
2	A	1834	1769	440.20
3	A	1425	1374	60.75
4	A	1376	1327	241.23
5	A	1018	981	44.06
6	A	829	799	124.90
7	A	746	720	11.08
8	A	669	645	10.45
9	A	464	447	17.45
10	A	382	368	88.94
11	A	311	300	10.37
12	A	147	141	11.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.630	0.077	0.001
O2	-0.626	-0.772	0.049
O3	-1.743	0.034	-0.136
O4	1.589	-0.619	-0.013
O5	0.474	1.252	0.004
H6	-1.971	0.310	0.765

	N1	O2	O3	O4	O5	H6
N1		1.5173	2.3772	1.1855	1.1849	2.7213
O2	1.5173		1.3893	2.2218	2.3042	1.8690
O3	2.3772	1.3893		3.3977	2.5333	0.9704
O4	1.1855	2.2218	3.3977		2.1782	3.7613
O5	1.1849	2.3042	2.5333	2.1782		2.7288
H6	2.7213	1.8690	0.9704	3.7613	2.7288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.663	O2	N1	O4	109.974
O2	N1	O5	116.477	O2	O3	H6	103.326
O4	N1	O5	133.538

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

using model chemistry: B3PW91/TZVP

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	0.242
2	O	-0.089
3	O	-0.211
4	O	-0.125
5	O	-0.110
6	H	0.293

	x	y	z	Total
	-1.397	0.571	1.604	2.202
CHELPG
AIM
ESP

	x	y	z
x	5.922	-0.488	-0.136
y	-0.488	4.426	0.060
z	-0.136	0.060	2.284

<r²>	94.323
(<r²>)^1/2	9.712

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

using model chemistry: B3PW91/TZVP

States and conformations

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