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	hartrees
Energy at 0K	-2854.346785
Energy at 298.15K	-2854.351987
HF Energy	-2854.346785
Nuclear repulsion energy	329.575934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1793	1727	304.27
2	A'	1329	1280	300.11
3	A'	810	781	198.24
4	A'	729	703	0.73
5	A'	516	497	81.11
6	A'	386	372	4.80
7	A'	197	190	0.07
8	A"	717	691	11.44
9	A"	126	121	0.66

Atom	x (Å)	y (Å)
Br1	-1.169	-0.529
O2	0.000	0.917
N3	1.456	0.540
O4	2.103	1.544
O5	1.736	-0.619

	Br1	O2	N3	O4	O5
Br1		1.8589	2.8335	3.8729	2.9060
O2	1.8589		1.5035	2.1946	2.3176
N3	2.8335	1.5035		1.1945	1.1922
O4	3.8729	2.1946	1.1945		2.1933
O5	2.9060	2.3176	1.1922	2.1933

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	114.442		O2	N3	O4	108.321
O2	N3	O5	118.118		O4	N3	O5	133.561

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

using model chemistry: TPSSh/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	0.233
2	O	-0.325
3	N	0.484
4	O	-0.192
5	O	-0.200

	x	y	z	Total
	-1.041	-1.011	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	7.930	2.032	0.000
y	2.032	5.944	0.000
z	0.000	0.000	2.456

<r²>	187.384
(<r²>)^1/2	13.689

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

using model chemistry: TPSSh/6-311G*

States and conformations

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