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	hartrees
Energy at 0K	-3109.944334
Energy at 298.15K
HF Energy	-3109.944334
Nuclear repulsion energy	230.969494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	723	693	2.55
2	A'	602	577	2.31
3	A'	240	230	0.12

Atom	x (Å)	y (Å)
O1	0.000	0.984
Br2	-0.816	-0.655
Cl3	1.681	0.885

	O1	Br2	Cl3
O1		1.8314	1.6837
Br2	1.8314		2.9338
Cl3	1.6837	2.9338

Number	Element	Mulliken
1	O	-0.514
2	Br	0.292
3	Cl	0.222

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

using model chemistry: B1B95/aug-cc-pVTZ

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
	0.001	-0.801	0.000	0.801
CHELPG
AIM
ESP

	x	y	z
x	8.215	1.824	0.000
y	1.824	6.528	0.000
z	0.000	0.000	5.022

<r²>	129.224
(<r²>)^1/2	11.368