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	hartrees
Energy at 0K	-2703.651497
Energy at 298.15K	-2703.654980
HF Energy	-2703.651497
Nuclear repulsion energy	137.826381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1821	1809	670.07
2	A'	551	548	57.53
3	A'	272	270	32.98

Atom	x (Å)	y (Å)
N1	0.478	-1.362
Br2	0.000	0.746
O3	-0.418	-2.074

	N1	Br2	O3
N1		2.1617	1.1450
Br2	2.1617		2.8511
O3	1.1450	2.8511

Number	Element	Mulliken
1	N	0.121
2	Br	-0.042
3	O	-0.079

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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
	-0.025	-1.776	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	4.874	-0.033	0.000
y	-0.033	10.131	0.000
z	0.000	0.000	4.413

<r²>	87.603
(<r²>)^1/2	9.360