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	hartrees
Energy at 0K	-2701.499135
Energy at 298.15K	-2701.502646
HF Energy	-2701.499135
Nuclear repulsion energy	138.915199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1882	1812	762.37
2	A'	571	550	81.22
3	A'	288	278	40.41

Atom	x (Å)	y (Å)
N1	0.472	-1.360
Br2	0.000	0.747
O3	-0.413	-2.078

	N1	Br2	O3
N1		2.1587	1.1400
Br2	2.1587		2.8553
O3	1.1400	2.8553

Number	Element	Mulliken
1	N	-0.029
2	Br	-0.172
3	O	0.201

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

using model chemistry: TPSSh/6-31+G**

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
	0.013	-1.756	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	3.796	-0.087	0.000
y	-0.087	9.353	0.000
z	0.000	0.000	3.262

<r²>	86.295
(<r²>)^1/2	9.290