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	hartrees
Energy at 0K	-2776.206743
Energy at 298.15K	-2776.210895
HF Energy	-2776.206743
Nuclear repulsion energy	229.862662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1859	1766	260.79
2	A'	918	872	217.83
3	A'	678	644	209.94
4	A'	439	417	16.36
5	A'	246	234	0.01
6	A"	178	169	0.00

Atom	x (Å)	y (Å)
Br1	-0.710	-0.810
O2	0.000	0.890
N3	1.443	0.832
O4	1.843	1.926

	Br1	O2	N3	O4
Br1		1.8422	2.7077	3.7425
O2	1.8422		1.4445	2.1147
N3	2.7077	1.4445		1.1654
O4	3.7425	2.1147	1.1654

Number	Element	Mulliken
1	Br	0.204
2	O	-0.355
3	N	0.332
4	O	-0.181

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

using model chemistry: PBE1PBE/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
	-0.203	-1.027	0.000	1.047
CHELPG
AIM
ESP

	x	y	z
x	5.760	2.626	0.000
y	2.626	5.985	0.000
z	0.000	0.000	2.739

<r²>	144.054
(<r²>)^1/2	12.002