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	hartrees
Energy at 0K	-2701.786284
Energy at 298.15K	-2701.789743
HF Energy	-2701.786284
Nuclear repulsion energy	137.543461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1789	1779	552.08
2	A'	541	538	47.79
3	A'	264	262	28.48

Atom	x (Å)	y (Å)
N1	0.483	-1.358
Br2	0.000	0.747
O3	-0.423	-2.077

	N1	Br2	O3
N1		2.1597	1.1565
Br2	2.1597		2.8555
O3	1.1565	2.8555

Number	Element	Mulliken
1	N	0.038
2	Br	-0.074
3	O	0.036

All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: BLYP/6-31G(2df,p)

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.041	-1.620	0.000	1.621
CHELPG
AIM
ESP

	x	y	z
x	3.804	-0.004	0.000
y	-0.004	8.823	0.000
z	0.000	0.000	3.410

<r²>	87.304
(<r²>)^1/2	9.344