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	hartrees
Energy at 0K	-2701.736944
Energy at 298.15K	-2701.740480
HF Energy	-2701.736944
Nuclear repulsion energy	140.735145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1948	1854	821.20
2	A'	591	563	96.43
3	A'	298	283	52.17

Atom	x (Å)	y (Å)
N1	0.477	-1.322
Br2	0.000	0.728
O3	-0.418	-2.028

	N1	Br2	O3
N1		2.1051	1.1398
Br2	2.1051		2.7879
O3	1.1398	2.7879

Number	Element	Mulliken
1	N	-0.015
2	Br	-0.174
3	O	0.189

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

using model chemistry: mPW1PW91/6-31+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
	0.026	-1.700	0.000	1.700
CHELPG
AIM
ESP

	x	y	z
x	3.755	-0.098	0.000
y	-0.098	9.134	0.000
z	0.000	0.000	3.253

<r²>	84.433
(<r²>)^1/2	9.189