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	hartrees
Energy at 0K	-356.000352
Energy at 298.15K	-356.004317
HF Energy	-356.000352
Nuclear repulsion energy	187.639748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3590	33.77
2	A	1888	1810	426.93
3	A	1495	1433	63.54
4	A	1411	1352	242.41
5	A	1044	1001	32.16
6	A	845	810	133.53
7	A	771	739	13.73
8	A	693	665	14.59
9	A	496	476	19.70
10	A	394	378	68.69
11	A	320	307	38.19
12	A	154	147	13.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.616	0.077	0.000
O2	-0.602	-0.773	0.057
O3	-1.719	0.015	-0.139
O4	1.586	-0.598	-0.016
O5	0.439	1.246	0.005
H6	-1.942	0.331	0.747

	N1	O2	O3	O4	O5	H6
N1		1.4869	2.3399	1.1817	1.1818	2.6768
O2	1.4869		1.3806	2.1962	2.2723	1.8676
O3	2.3399	1.3806		3.3631	2.4886	0.9666
O4	1.1817	2.1962	3.3631		2.1712	3.7266
O5	1.1818	2.2723	2.4886	2.1712		2.6570
H6	2.6768	1.8676	0.9666	3.7266	2.6570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.318	O2	N1	O4	110.248
O2	N1	O5	116.276	O2	O3	H6	104.037
O4	N1	O5	133.459

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

using model chemistry: B1B95/6-311G*

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	0.486
2	O	-0.136
3	O	-0.350
4	O	-0.215
5	O	-0.212
6	H	0.428

	x	y	z	Total
	-1.409	0.581	1.677	2.266
CHELPG
AIM
ESP

	x	y	z
x	5.220	-0.589	-0.167
y	-0.589	3.845	0.081
z	-0.167	0.081	1.803

<r²>	92.342
(<r²>)^1/2	9.609

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

using model chemistry: B1B95/6-311G*

States and conformations

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