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	hartrees
Energy at 0K	-2690.892690
Energy at 298.15K	-2690.896216
HF Energy	-2690.892690
Nuclear repulsion energy	137.924381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1551	1490	507.41
2	A'	578	555	78.37
3	A'	301	289	29.71

Atom	x (Å)	y (Å)
N1	0.494	-1.335
Br2	0.000	0.740
O3	-0.433	-2.070

	N1	Br2	O3
N1		2.1329	1.1837
Br2	2.1329		2.8437
O3	1.1837	2.8437

Number	Element	Mulliken
1	N	0.225
2	Br	-0.056
3	O	-0.169

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

using model chemistry: B3PW91/3-21G

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
	0.076	-1.188	0.000	1.191
CHELPG
AIM
ESP

	x	y	z
x	1.560	-0.033	0.000
y	-0.033	7.302	0.000
z	0.000	0.000	1.018

<r²>	86.746
(<r²>)^1/2	9.314