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	hartrees
Energy at 0K	-2840.334496
Energy at 298.15K	-2840.339599
HF Energy	-2840.334496
Nuclear repulsion energy	321.794422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1440	1395	107.01
2	A'	1097	1062	250.06
3	A'	770	746	103.56
4	A'	702	680	11.44
5	A'	564	547	3.83
6	A'	358	347	0.10
7	A'	190	184	0.00
8	A"	614	595	9.45
9	A"	132	128	0.57

Atom	x (Å)	y (Å)
Br1	-1.199	-0.492
O2	0.000	0.960
N3	1.491	0.490
O4	2.228	1.506
O5	1.711	-0.742

	Br1	O2	N3	O4	O5
Br1		1.8832	2.8637	3.9662	2.9205
O2	1.8832		1.5639	2.2934	2.4134
N3	2.8637	1.5639		1.2545	1.2510
O4	3.9662	2.2934	1.2545		2.3059
O5	2.9205	2.4134	1.2510	2.3059

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br1	O2	N3	112.027		O2	N3	O4	108.428
O2	N3	O5	117.620		O4	N3	O5	133.952

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

using model chemistry: TPSSh/3-21G

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	0.263
2	O	-0.309
3	N	0.505
4	O	-0.220
5	O	-0.239

	x	y	z	Total
	-1.112	-0.945	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	7.318	2.169	0.000
y	2.169	5.009	0.000
z	0.000	0.000	1.107

<r²>	193.498
(<r²>)^1/2	13.910

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

using model chemistry: TPSSh/3-21G

States and conformations

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