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	hartrees
Energy at 0K	-2778.765642
Energy at 298.15K	-2778.769581
HF Energy	-2778.765642
Nuclear repulsion energy	225.656461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1763	1751	358.29
2	A'	837	832	130.41
3	A'	564	560	107.62
4	A'	360	357	52.20
5	A'	204	202	0.10
6	A"	171	170	0.07

Atom	x (Å)	y (Å)
Br1	-0.757	-0.794
O2	0.000	0.884
N3	1.546	0.802
O4	1.959	1.887

	Br1	O2	N3	O4
Br1		1.8406	2.8018	3.8161
O2	1.8406		1.5482	2.2010
N3	2.8018	1.5482		1.1608
O4	3.8161	2.2010	1.1608

Number	Element	Mulliken
1	Br	0.131
2	O	-0.243
3	N	0.129
4	O	-0.017

All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: PBEPBE/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
	0.255	-0.590	0.000	0.642
CHELPG
AIM
ESP

	x	y	z
x	7.299	3.061	0.000
y	3.061	6.663	0.000
z	0.000	0.000	3.226

<r²>	149.597
(<r²>)^1/2	12.231