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	hartrees
Energy at 0K	-3106.967155
Energy at 298.15K
HF Energy	-3106.967155
Nuclear repulsion energy	217.655499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	654	619	26.05
2	A'	557	528	1.54
3	A'	217	205	0.19

Atom	x (Å)	y (Å)
O1	0.000	1.042
Br2	-0.882	-0.668
Cl3	1.815	0.886

	O1	Br2	Cl3
O1		1.9244	1.8219
Br2	1.9244		3.1126
Cl3	1.8219	3.1126

Number	Element	Mulliken
1	O	-0.496
2	Br	0.295
3	Cl	0.201

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

using model chemistry: mPW1PW91/6-31G

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
	-0.042	-1.371	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	6.649	2.508	0.000
y	2.508	4.116	0.000
z	0.000	0.000	1.183

<r²>	142.750
(<r²>)^1/2	11.948