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	hartrees
Energy at 0K	-2851.515773
Energy at 298.15K	-2851.521233
HF Energy	-2851.515773
Nuclear repulsion energy	339.094869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1782	317.43
2	A'	1392	1332	264.81
3	A'	849	812	208.35
4	A'	807	772	10.74
5	A'	632	604	62.43
6	A'	432	413	0.48
7	A'	229	219	0.14
8	A"	780	747	11.70
9	A"	140	134	0.08

Atom	x (Å)	y (Å)
Br1	-1.131	-0.506
O2	0.000	0.887
N3	1.394	0.521
O4	2.062	1.504
O5	1.667	-0.634

	Br1	O2	N3	O4	O5
Br1		1.7942	2.7262	3.7728	2.8007
O2	1.7942		1.4416	2.1523	2.2567
N3	2.7262	1.4416		1.1881	1.1871
O4	3.7728	2.1523	1.1881		2.1744
O5	2.8007	2.2567	1.1871	2.1744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	114.369		O2	N3	O4	109.484
O2	N3	O5	117.973		O4	N3	O5	132.543

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.306
2	O	-0.467
3	N	0.865
4	O	-0.359
5	O	-0.346

	x	y	z	Total
	-1.252	-0.752	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	8.043	1.632	0.000
y	1.632	6.306	0.000
z	0.000	0.000	3.833

<r²>	177.479
(<r²>)^1/2	13.322

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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