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	hartrees
Energy at 0K	-2853.786458
Energy at 298.15K	-2853.791583
HF Energy	-2853.786458
Nuclear repulsion energy	327.366730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1753	1742	266.39
2	A'	1298	1290	259.18
3	A'	774	769	147.17
4	A'	703	699	2.26
5	A'	476	474	61.23
6	A'	372	370	8.81
7	A'	189	188	0.15
8	A"	685	681	6.08
9	A"	129	128	0.25

Atom	x (Å)	y (Å)
Br1	-1.179	-0.518
O2	0.000	0.926
N3	1.471	0.523
O4	2.136	1.532
O5	1.737	-0.650

	Br1	O2	N3	O4	O5
Br1		1.8640	2.8471	3.8972	2.9187
O2	1.8640		1.5249	2.2199	2.3452
N3	2.8471	1.5249		1.2080	1.2032
O4	3.8972	2.2199	1.2080		2.2184
O5	2.9187	2.3452	1.2032	2.2184

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	113.930		O2	N3	O4	108.076
O2	N3	O5	118.073		O4	N3	O5	133.851

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.364
2	O	-0.525
3	N	0.989
4	O	-0.439
5	O	-0.390

	x	y	z	Total
	-0.965	-0.832	0.000	1.274
CHELPG
AIM
ESP

	x	y	z
x	10.398	1.925	0.000
y	1.925	7.619	0.000
z	0.000	0.000	4.715

<r²>	189.660
(<r²>)^1/2	13.772

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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