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	hartrees
Energy at 0K	-356.166132
Energy at 298.15K	-356.169932
HF Energy	-356.166132
Nuclear repulsion energy	184.625470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3564	41.25
2	A	1800	1743	384.46
3	A	1422	1377	58.30
4	A	1343	1300	234.05
5	A	985	954	48.87
6	A	804	778	113.48
7	A	732	709	10.44
8	A	645	624	9.31
9	A	429	416	22.10
10	A	372	360	70.35
11	A	293	283	7.78
12	A	153	148	9.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.598	0.071	-0.001
O2	-0.569	-0.751	0.083
O3	-1.744	-0.022	-0.146
O4	1.586	-0.602	-0.027
O5	0.442	1.258	0.004
H6	-1.907	0.437	0.695

	N1	O2	O3	O4	O5	H6
N1		1.4296	2.3481	1.1957	1.1972	2.6252
O2	1.4296		1.4018	2.1621	2.2504	1.8906
O3	2.3481	1.4018		3.3817	2.5379	0.9715
O4	1.1957	2.1621	3.3817		2.1841	3.7144
O5	1.1972	2.2504	2.5379	2.1841		2.5826
H6	2.6252	1.8906	0.9715	3.7144	2.5826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	112.053	O2	N1	O4	110.567
O2	N1	O5	117.627	O2	O3	H6	104.142
O4	N1	O5	131.765

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

using model chemistry: TPSSh/cc-pVTZ

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	0.453
2	O	-0.122
3	O	-0.173
4	O	-0.204
5	O	-0.199
6	H	0.245

	x	y	z	Total
	-1.250	0.540	1.465	2.001
CHELPG
AIM
ESP

	x	y	z
x	6.083	-0.457	-0.147
y	-0.457	4.377	0.066
z	-0.147	0.066	2.352

<r²>	94.995
(<r²>)^1/2	9.747

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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