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	hartrees
Energy at 0K	-2692.204608
Energy at 298.15K	-2692.208080
HF Energy	-2692.204608
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1459	1435	413.86
2	A'	542	533	51.82
3	A'	278	274	18.30

Atom	x (Å)	y (Å)
N1	0.500	-1.367
Br2	0.000	0.757
O3	-0.437	-2.117

	N1	Br2	O3
N1		2.1827	1.2000
Br2	2.1827		2.9070
O3	1.2000	2.9070

Number	Element	Mulliken
1	N	0.217
2	Br	-0.058
3	O	-0.158

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

using model chemistry: B97D3/3-21G

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
	0.055	-1.115	0.000	1.117
CHELPG
AIM
ESP

	x	y	z
x	1.578	-0.015	0.000
y	-0.015	7.516	0.000
z	0.000	0.000	1.039

<r²>	89.683
(<r²>)^1/2	9.470