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	hartrees
Energy at 0K	-2701.717077
Energy at 298.15K	-2701.720616
HF Energy	-2701.717077
Nuclear repulsion energy	140.250734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1962	1861	740.83
2	A'	597	566	86.41
3	A'	301	286	45.23

Atom	x (Å)	y (Å)
N1	0.481	-1.333
Br2	0.000	0.731
O3	-0.421	-2.030

	N1	Br2	O3
N1		2.1191	1.1396
Br2	2.1191		2.7922
O3	1.1396	2.7922

Number	Element	Mulliken
1	N	0.180
2	Br	-0.137
3	O	-0.043

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
	0.022	-1.754	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	3.003	-0.028	0.000
y	-0.028	8.124	0.000
z	0.000	0.000	2.524

<r²>	84.436
(<r²>)^1/2	9.189