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	hartrees
Energy at 0K	-2704.065736
Energy at 298.15K	-2704.069232
HF Energy	-2704.065736
Nuclear repulsion energy	137.577982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1944	1886	757.16
2	A'	563	546	72.59
3	A'	278	269	39.24

Atom	x (Å)	y (Å)
N1	0.480	-1.376
Br2	0.000	0.749
O3	-0.420	-2.071

	N1	Br2	O3
N1		2.1780	1.1365
Br2	2.1780		2.8507
O3	1.1365	2.8507

Number	Element	Mulliken
1	N	0.112
2	Br	-0.167
3	O	0.055

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

using model chemistry: B3LYP/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	-2.088	0.000	2.089
CHELPG
AIM
ESP

	x	y	z
x	2.542	-0.046	0.000
y	-0.046	8.189	0.000
z	0.000	0.000	2.018

<r²>	87.456
(<r²>)^1/2	9.352