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	hartrees
Energy at 0K	-3109.384044
Energy at 298.15K
HF Energy	-3109.384044
Nuclear repulsion energy	225.456793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	644	620	18.44
2	A'	563	542	2.71
3	A'	233	224	0.20

Atom	x (Å)	y (Å)
O1	0.000	0.999
Br2	-0.834	-0.678
Cl3	1.717	0.925

	O1	Br2	Cl3
O1		1.8730	1.7191
Br2	1.8730		3.0135
Cl3	1.7191	3.0135

Number	Element	Mulliken
1	O	-0.412
2	Br	0.228
3	Cl	0.183

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

using model chemistry: B3PW91/6-311G**

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
	0.115	-1.171	0.000	1.176
CHELPG
AIM
ESP

	x	y	z
x	6.540	2.199	0.000
y	2.199	4.602	0.000
z	0.000	0.000	2.288

<r²>	134.956
(<r²>)^1/2	11.617