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	hartrees
Energy at 0K	-2852.015834
Energy at 298.15K	-2852.021214
HF Energy	-2852.015834
Nuclear repulsion energy	334.556997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1767	302.77
2	A'	1395	1323	292.99
3	A'	849	805	235.55
4	A'	778	738	0.88
5	A'	626	594	51.04
6	A'	415	393	0.17
7	A'	220	209	0.06
8	A"	763	723	14.76
9	A"	131	124	0.25

Atom	x (Å)	y (Å)
Br1	-1.138	-0.544
O2	0.000	0.905
N3	1.399	0.565
O4	2.049	1.568
O5	1.704	-0.589

	Br1	O2	N3	O4	O5
Br1		1.8419	2.7685	3.8225	2.8423
O2	1.8419		1.4402	2.1534	2.2662
N3	2.7685	1.4402		1.1952	1.1930
O4	3.8225	2.1534	1.1952		2.1840
O5	2.8423	2.2662	1.1930	2.1840

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	114.476		O2	N3	O4	109.241
O2	N3	O5	118.478		O4	N3	O5	132.281

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

using model chemistry: mPW1PW91/6-31G*

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	0.250
2	O	-0.372
3	N	0.783
4	O	-0.322
5	O	-0.338

	x	y	z	Total
	-1.458	-1.007	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	7.406	1.843	0.000
y	1.843	5.943	0.000
z	0.000	0.000	2.879

<r²>	181.876
(<r²>)^1/2	13.486

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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