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	hartrees
Energy at 0K	-2700.599505
Energy at 298.15K	-2700.603014
HF Energy	-2700.599505
Nuclear repulsion energy	139.112358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1910	1886	687.72
2	A'	570	563	67.28
3	A'	285	281	31.79

Atom	x (Å)	y (Å)
N1	0.475	-1.348
Br2	0.000	0.739
O3	-0.415	-2.054

	N1	Br2	O3
N1		2.1410	1.1359
Br2	2.1410		2.8240
O3	1.1359	2.8240

Number	Element	Mulliken
1	N	0.059
2	Br	-0.096
3	O	0.036

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

using model chemistry: LSDA/6-311G**

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
	-0.075	-1.681	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	2.664	-0.073	0.000
y	-0.073	8.469	0.000
z	0.000	0.000	2.099

<r²>	86.162
(<r²>)^1/2	9.282