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	hartrees
Energy at 0K	-2704.079667
Energy at 298.15K	-2704.083162
HF Energy	-2704.079667
Nuclear repulsion energy	138.274343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1909	1852	792.04
2	A'	562	545	73.66
3	A'	276	268	45.09

Atom	x (Å)	y (Å)
N1	0.479	-1.362
Br2	0.000	0.744
O3	-0.419	-2.062

	N1	Br2	O3
N1		2.1596	1.1391
Br2	2.1596		2.8372
O3	1.1391	2.8372

Number	Element	Mulliken
1	N	0.201
2	Br	-0.019
3	O	-0.181

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

using model chemistry: B3LYP/aug-cc-pVDZ

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
	0.033	-1.960	0.000	1.960
CHELPG
AIM
ESP

	x	y	z
x	4.456	-0.085	0.000
y	-0.085	9.857	0.000
z	0.000	0.000	4.022

<r²>	87.136
(<r²>)^1/2	9.335