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	hartrees
Energy at 0K	-356.032374
Energy at 298.15K	-356.036353
HF Energy	-356.032374
Nuclear repulsion energy	187.277372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3617	53.32
2	A	1840	1757	477.12
3	A	1452	1387	64.22
4	A	1393	1331	244.60
5	A	1058	1011	27.36
6	A	849	811	148.05
7	A	764	730	11.66
8	A	698	666	12.21
9	A	509	486	16.71
10	A	393	376	75.19
11	A	338	323	26.83
12	A	137	130	11.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.592	0.066	0.001
O2	-0.573	-0.739	0.093
O3	-1.731	-0.017	-0.154
O4	1.573	-0.604	-0.033
O5	0.453	1.249	0.008
H6	-1.921	0.425	0.685

	N1	O2	O3	O4	O5	H6
N1		1.4193	2.3296	1.1887	1.1908	2.6290
O2	1.4193		1.3872	2.1540	2.2389	1.8774
O3	2.3296	1.3872		3.3581	2.5291	0.9670
O4	1.1887	2.1540	3.3581		2.1656	3.7126
O5	1.1908	2.2389	2.5291	2.1656		2.6022
H6	2.6290	1.8774	0.9670	3.7126	2.6022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	O3	112.203	O2	N1	O4	111.056
O2	N1	O5	117.867	O2	O3	H6	104.362
O4	N1	O5	131.038

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

using model chemistry: wB97X-D/TZVP

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	0.273
2	O	-0.073
3	O	-0.217
4	O	-0.145
5	O	-0.135
6	H	0.297

	x	y	z	Total
	-1.543	0.529	1.598	2.283
CHELPG
AIM
ESP

	x	y	z
x	5.688	-0.543	-0.130
y	-0.543	4.386	0.065
z	-0.130	0.065	2.273

<r²>	92.964
(<r²>)^1/2	9.642

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

using model chemistry: wB97X-D/TZVP

States and conformations

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