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	hartrees
Energy at 0K	-2851.816909
Energy at 298.15K	-2851.822139
HF Energy	-2851.816909
Nuclear repulsion energy	330.563474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1801	1726	261.78
2	A'	1336	1281	274.49
3	A'	800	767	184.27
4	A'	733	703	2.45
5	A'	532	510	64.39
6	A'	390	373	2.83
7	A'	205	197	0.02
8	A"	714	684	11.51
9	A"	131	126	0.34

Atom	x (Å)	y (Å)
Br1	-1.161	-0.524
O2	0.000	0.922
N3	1.439	0.534
O4	2.106	1.537
O5	1.712	-0.636

	Br1	O2	N3	O4	O5
Br1		1.8543	2.8069	3.8620	2.8752
O2	1.8543		1.4908	2.1935	2.3152
N3	2.8069	1.4908		1.2041	1.2012
O4	3.8620	2.1935	1.2041		2.2079
O5	2.8752	2.3152	1.2012	2.2079

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	113.648		O2	N3	O4	108.502
O2	N3	O5	118.245		O4	N3	O5	133.253

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

using model chemistry: TPSSh/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	0.226
2	O	-0.356
3	N	0.746
4	O	-0.301
5	O	-0.315

	x	y	z	Total
	-1.106	-0.909	0.000	1.431
CHELPG
AIM
ESP

	x	y	z
x	7.969	1.900	0.000
y	1.900	6.018	0.000
z	0.000	0.000	2.902

<r²>	185.474
(<r²>)^1/2	13.619

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

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

States and conformations

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