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	hartrees
Energy at 0K	-2748.512456
Energy at 298.15K	-2748.516558
HF Energy	-2748.512456
Nuclear repulsion energy	223.734146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1703	1496	48.16
2	A'	1050	923	166.25
3	A'	860	756	1.11
4	A'	451	396	1.60
5	A'	246	216	0.50
6	A"	169	149	0.01

Atom	x (Å)	y (Å)
Br1	-0.744	-0.804
O2	0.000	0.920
N3	1.489	0.762
O4	1.951	1.933

	Br1	O2	N3	O4
Br1		1.8778	2.7273	3.8416
O2	1.8778		1.4975	2.1987
N3	2.7273	1.4975		1.2594
O4	3.8416	2.1987	1.2594

Number	Element	Mulliken
1	Br	0.095
2	O	-0.100
3	N	0.063
4	O	-0.058

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

using model chemistry: mPW1PW91/STO-3G

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
	-0.344	-0.202	0.000	0.399
CHELPG
AIM
ESP

	x	y	z
x	3.332	2.495	0.000
y	2.495	3.601	0.000
z	0.000	0.000	0.468

<r²>	147.885
(<r²>)^1/2	12.161