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	hartrees
Energy at 0K	-355.909905
Energy at 298.15K	-355.913933
HF Energy	-355.909905
Nuclear repulsion energy	188.494013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3739	68.18
2	A	1906	1906	437.13
3	A	1469	1469	85.72
4	A	1438	1438	215.48
5	A	1078	1078	13.51
6	A	882	882	159.65
7	A	795	795	16.09
8	A	729	729	10.64
9	A	554	554	9.13
10	A	400	400	16.02
11	A	277	277	70.68
12	A	165	165	22.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.599	0.075	-0.002
O2	-0.578	-0.774	0.081
O3	-1.711	-0.014	-0.147
O4	1.587	-0.579	-0.027
O5	0.410	1.247	0.006
H6	-1.855	0.436	0.706

	N1	O2	O3	O4	O5	H6
N1		1.4538	2.3170	1.1853	1.1873	2.5799
O2	1.4538		1.3841	2.1764	2.2508	1.8672
O3	2.3170	1.3841		3.3490	2.4722	0.9747
O4	1.1853	2.1764	3.3490		2.1735	3.6631
O5	1.1873	2.2508	2.4722	2.1735		2.5057
H6	2.5799	1.8672	0.9747	3.6631	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.436	O2	N1	O4	110.699
O2	N1	O5	116.547	O2	O3	H6	103.297
O4	N1	O5	132.714

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

using model chemistry: M06-2X/cc-pVDZ

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	0.435
2	O	-0.132
3	O	-0.106
4	O	-0.194
5	O	-0.206
6	H	0.203

	x	y	z	Total
	-1.421	0.626	1.439	2.117
CHELPG
AIM
ESP

	x	y	z
x	4.857	-0.676	-0.131
y	-0.676	3.676	0.100
z	-0.131	0.100	1.661

<r²>	91.241
(<r²>)^1/2	9.552

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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