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	hartrees
Energy at 0K	-2703.669301
Energy at 298.15K	-2703.672786
HF Energy	-2703.442791
Nuclear repulsion energy	138.060323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1857	1781	670.07
2	A'	554	531	77.80
3	A'	273	262	46.09

Atom	x (Å)	y (Å)
N1	0.472	-1.369
Br2	0.000	0.748
O3	-0.413	-2.072

	N1	Br2	O3
N1		2.1689	1.1303
Br2	2.1689		2.8501
O3	1.1303	2.8501

Number	Element	Mulliken
1	N	0.152
2	Br	-0.195
3	O	0.043

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

using model chemistry: B2PLYP/cc-pVTZ

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
x	3.366	-0.045	0.000
y	-0.045	9.110	0.000
z	0.000	0.000	2.898

<r²>	87.275
(<r²>)^1/2	9.342