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	hartrees
Energy at 0K	-3102.504552
Energy at 298.15K
HF Energy	-3102.504552
Nuclear repulsion energy	216.952775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	601	589	61.05
2	A'	548	537	26.62
3	A'	205	200	0.18

Atom	x (Å)	y (Å)
O1	0.000	1.038
Br2	-0.888	-0.668
Cl3	1.827	0.886

	O1	Br2	Cl3
O1		1.9232	1.8336
Br2	1.9232		3.1279
Cl3	1.8336	3.1279

Number	Element	Mulliken
1	O	-0.462
2	Br	0.282
3	Cl	0.179

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

using model chemistry: LSDA/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
	-0.118	-1.306	0.000	1.312
CHELPG
AIM
ESP

	x	y	z
x	7.025	2.726	0.000
y	2.726	4.190	0.000
z	0.000	0.000	1.209

<r²>	143.780
(<r²>)^1/2	11.991