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	hartrees
Energy at 0K	-356.111159
Energy at 298.15K	-356.115007
HF Energy	-356.111159
Nuclear repulsion energy	185.051673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3554	28.09
2	A	1823	1762	393.71
3	A	1468	1418	59.15
4	A	1366	1320	243.83
5	A	998	965	43.64
6	A	821	794	115.65
7	A	738	713	13.46
8	A	656	634	11.46
9	A	452	437	17.51
10	A	386	373	90.62
11	A	305	295	14.88
12	A	150	145	12.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.635	0.079	0.000
O2	-0.629	-0.781	0.053
O3	-1.748	0.032	-0.138
O4	1.600	-0.617	-0.015
O5	0.469	1.256	0.005
H6	-1.973	0.330	0.759

	N1	O2	O3	O4	O5	H6
N1		1.5296	2.3877	1.1892	1.1890	2.7276
O2	1.5296		1.3970	2.2356	2.3147	1.8817
O3	2.3877	1.3970		3.4125	2.5365	0.9715
O4	1.1892	2.2356	3.4125		2.1876	3.7761
O5	1.1890	2.3147	2.5365	2.1876		2.7180
H6	2.7276	1.8817	0.9715	3.7761	2.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	109.266	O2	N1	O4	110.001
O2	N1	O5	116.178	O2	O3	H6	103.752
O4	N1	O5	133.807

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

using model chemistry: B3LYP/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	0.462
2	O	-0.140
3	O	-0.344
4	O	-0.199
5	O	-0.198
6	H	0.418

	x	y	z	Total
	-1.295	0.619	1.676	2.207
CHELPG
AIM
ESP

	x	y	z
x	5.519	-0.556	-0.181
y	-0.556	3.946	0.079
z	-0.181	0.079	1.827

<r²>	94.838
(<r²>)^1/2	9.738

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

using model chemistry: B3LYP/6-311G*

States and conformations

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