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	hartrees
Energy at 0K	-351.102045
Energy at 298.15K	-351.105418
HF Energy	-351.102045
Nuclear repulsion energy	177.376329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3196	27.44
2	A	1763	1556	39.26
3	A	1508	1332	20.84
4	A	1324	1169	86.66
5	A	1226	1083	3.97
6	A	830	733	34.32
7	A	620	548	5.61
8	A	564	498	6.68
9	A	448	396	0.96
10	A	337	297	28.52
11	A	274	242	26.77
12	A	129	114	6.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.621	0.074	-0.002
O2	-0.643	-0.875	0.027
O3	-1.740	0.005	-0.128
O4	1.739	-0.564	0.001
O5	0.341	1.333	-0.004
H6	-1.915	0.291	0.853

	N1	O2	O3	O4	O5	H6
N1		1.5815	2.3652	1.2876	1.2891	2.6844
O2	1.5815		1.4146	2.4030	2.4177	1.9125
O3	2.3652	1.4146		3.5276	2.4716	1.0373
O4	1.2876	2.4030	3.5276		2.3562	3.8479
O5	1.2891	2.4177	2.4716	2.3562		2.6283
H6	2.6844	1.9125	1.0373	3.8479	2.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	104.124	O2	N1	O4	113.372
O2	N1	O5	114.370	O2	O3	H6	101.405
O4	N1	O5	132.249

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

using model chemistry: B1B95/STO-3G

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	0.149
2	O	-0.022
3	O	-0.133
4	O	-0.094
5	O	-0.104
6	H	0.204

	x	y	z	Total
	-1.205	0.174	1.319	1.795
CHELPG
AIM
ESP

	x	y	z
x	4.096	-0.492	-0.297
y	-0.492	2.466	0.115
z	-0.297	0.115	0.912

<r²>	97.803
(<r²>)^1/2	9.890

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

using model chemistry: B1B95/STO-3G

States and conformations

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