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	hartrees
Energy at 0K	-2701.524569
Energy at 298.15K	-2701.528082
HF Energy	-2701.524569
Nuclear repulsion energy	137.054308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1799	1703	687.24
2	A'	568	537	80.86
3	A'	293	278	32.59

Atom	x (Å)	y (Å)
N1	0.490	-1.364
Br2	0.000	0.748
O3	-0.429	-2.079

	N1	Br2	O3
N1		2.1687	1.1639
Br2	2.1687		2.8598
O3	1.1639	2.8598

Number	Element	Mulliken
1	N	0.149
2	Br	-0.059
3	O	-0.090

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

using model chemistry: mPW1PW91/6-31G

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
	0.069	-1.532	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	1.834	-0.086	0.000
y	-0.086	8.155	0.000
z	0.000	0.000	1.185

<r²>	88.180
(<r²>)^1/2	9.390