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	hartrees
Energy at 0K	-2851.316667
Energy at 298.15K	-2851.322065
HF Energy	-2851.316667
Nuclear repulsion energy	334.780176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1870	1782	301.41
2	A'	1400	1334	292.23
3	A'	852	812	236.49
4	A'	779	743	0.80
5	A'	630	600	48.83
6	A'	416	397	0.15
7	A'	221	210	0.07
8	A"	765	729	14.65
9	A"	131	125	0.23

Atom	x (Å)	y (Å)
Br1	-1.136	-0.544
O2	0.000	0.905
N3	1.397	0.565
O4	2.046	1.568
O5	1.703	-0.588

	Br1	O2	N3	O4	O5
Br1		1.8411	2.7655	3.8197	2.8398
O2	1.8411		1.4379	2.1511	2.2648
N3	2.7655	1.4379		1.1952	1.1928
O4	3.8197	2.1511	1.1952		2.1837
O5	2.8398	2.2648	1.1928	2.1837

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	114.442		O2	N3	O4	109.213
O2	N3	O5	118.535		O4	N3	O5	132.252

All results from a given calculation for BrONO₂ (Bromine nitrate)

using model chemistry: PBE1PBE/6-31G**

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	Br	0.248
2	O	-0.370
3	N	0.776
4	O	-0.319
5	O	-0.335

	x	y	z	Total
	-1.451	-0.998	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	7.394	1.841	0.000
y	1.841	5.939	0.000
z	0.000	0.000	2.882

<r²>	181.660
(<r²>)^1/2	13.478

All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for BrONO₂ (Bromine nitrate)