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	hartrees
Energy at 0K	-2854.536471
Energy at 298.15K	-2854.541839
HF Energy	-2854.536471
Nuclear repulsion energy	333.755802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1853	1768	348.63
2	A'	1386	1323	315.15
3	A'	855	816	245.02
4	A'	775	740	0.78
5	A'	613	585	79.66
6	A'	411	393	0.40
7	A'	214	204	0.00
8	A"	768	733	14.79
9	A"	125	119	0.53

Atom	x (Å)	y (Å)
Br1	-1.144	-0.550
O2	0.000	0.899
N3	1.412	0.573
O4	2.043	1.577
O5	1.725	-0.570

	Br1	O2	N3	O4	O5
Br1		1.8462	2.7916	3.8314	2.8692
O2	1.8462		1.4491	2.1524	2.2657
N3	2.7916	1.4491		1.1860	1.1846
O4	3.8314	2.1524	1.1860		2.1700
O5	2.8692	2.2657	1.1846	2.1700

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	115.273		O2	N3	O4	109.128
O2	N3	O5	118.349		O4	N3	O5	132.523

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

using model chemistry: mPW1PW91/6-311G*

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	0.255
2	O	-0.327
3	N	0.494
4	O	-0.206
5	O	-0.216

	x	y	z	Total
	-1.430	-1.114	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	7.318	1.971	0.000
y	1.971	5.872	0.000
z	0.000	0.000	2.449

<r²>	183.500
(<r²>)^1/2	13.546

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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