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	hartrees
Energy at 0K	-3109.825079
Energy at 298.15K
HF Energy	-3109.825079
Nuclear repulsion energy	227.034152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	667	640	12.54
2	A'	575	551	1.25
3	A'	235	225	0.17

Atom	x (Å)	y (Å)
O1	0.000	0.995
Br2	-0.829	-0.671
Cl3	1.707	0.912

	O1	Br2	Cl3
O1		1.8607	1.7094
Br2	1.8607		2.9900
Cl3	1.7094	2.9900

Number	Element	Mulliken
1	O	-0.418
2	Br	0.234
3	Cl	0.185

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

using model chemistry: B1B95/6-311G*

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
	0.097	-1.205	0.000	1.208
CHELPG
AIM
ESP

	x	y	z
x	6.398	2.102	0.000
y	2.102	4.522	0.000
z	0.000	0.000	2.294

<r²>	133.246
(<r²>)^1/2	11.543