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	hartrees
Energy at 0K	-2704.460143
Energy at 298.15K	-2704.463655
HF Energy	-2704.460143
Nuclear repulsion energy	140.569180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1945	1864	844.00
2	A'	576	552	87.65
3	A'	282	271	57.99

Atom	x (Å)	y (Å)
N1	0.474	-1.339
Br2	0.000	0.731
O3	-0.415	-2.026

	N1	Br2	O3
N1		2.1232	1.1239
Br2	2.1232		2.7883
O3	1.1239	2.7883

Number	Element	Mulliken
1	N	0.146
2	Br	-0.079
3	O	-0.067

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

using model chemistry: B1B95/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
	0.031	-1.985	0.000	1.985
CHELPG
AIM
ESP

	x	y	z
x	4.663	-0.059	0.000
y	-0.059	9.686	0.000
z	0.000	0.000	4.270

<r²>	84.604
(<r²>)^1/2	9.198