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	hartrees
Energy at 0K	-3109.466742
Energy at 298.15K	-3109.470165
HF Energy	-3109.466742
Nuclear repulsion energy	227.248119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	698	668	4.19
2	A'	587	562	1.27
3	A'	243	232	0.18

Atom	x (Å)	y (Å)
O1	0.000	0.984
Br2	-0.823	-0.682
Cl3	1.695	0.940

	O1	Br2	Cl3
O1		1.8583	1.6953
Br2	1.8583		2.9952
Cl3	1.6953	2.9952

Number	Element	Mulliken
1	O	-0.423
2	Br	0.240
3	Cl	0.182

All results from a given calculation for BrOCl (Bromine hypochlorite)

using model chemistry: wB97X-D/6-311G**

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
	0.065	-1.261	0.000	1.263
CHELPG
AIM
ESP

	x	y	z
x	6.267	1.995	0.000
y	1.995	4.438	0.000
z	0.000	0.000	2.290

<r²>	132.989
(<r²>)^1/2	11.532