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	hartrees
Energy at 0K	-2853.884020
Energy at 298.15K	-2853.889145
HF Energy	-2853.884020
Nuclear repulsion energy	329.127638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1753	1732	283.56
2	A'	1296	1280	273.76
3	A'	781	772	154.91
4	A'	708	700	3.03
5	A'	477	471	67.10
6	A'	371	366	12.73
7	A'	189	187	0.11
8	A"	690	681	7.22
9	A"	132	131	0.39

Atom	x (Å)	y (Å)
Br1	-1.141	-0.589
O2	0.000	0.881
N3	1.393	0.621
O4	1.984	1.669
O5	1.787	-0.516

	Br1	O2	N3	O4	O5
Br1		1.8602	2.8077	3.8551	2.9284
O2	1.8602		1.4172	2.1349	2.2682
N3	2.8077	1.4172		1.2034	1.2034
O4	3.8551	2.1349	1.2034		2.1944
O5	2.9284	2.2682	1.2034	2.1944

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	117.252		O2	N3	O4	108.836
O2	N3	O5	119.663		O4	N3	O5	131.500

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.125
2	O	-0.183
3	N	0.426
4	O	-0.185
5	O	-0.183

	x	y	z	Total
	-0.894	-0.855	0.000	1.237
CHELPG
AIM
ESP

	x	y	z
x	9.502	1.934	0.000
y	1.934	6.818	0.000
z	0.000	0.000	3.696

<r²>	187.981
(<r²>)^1/2	13.711

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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