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	hartrees
Energy at 0K	-3094.993020
Energy at 298.15K
HF Energy	-3094.993020
Nuclear repulsion energy	225.488751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	674	640	22.35
2	A'	608	577	0.46
3	A'	236	224	0.25

Atom	x (Å)	y (Å)
O1	0.000	1.015
Br2	-0.847	-0.649
Cl3	1.744	0.859

	O1	Br2	Cl3
O1		1.8676	1.7507
Br2	1.8676		2.9974
Cl3	1.7507	2.9974

Number	Element	Mulliken
1	O	-0.337
2	Br	0.189
3	Cl	0.149

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

using model chemistry: mPW1PW91/3-21G*

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
	-0.084	-1.153	0.000	1.156
CHELPG
AIM
ESP

	x	y	z
x	6.355	1.951	0.000
y	1.951	4.218	0.000
z	0.000	0.000	2.264

<r²>	133.792
(<r²>)^1/2	11.567