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	hartrees
Energy at 0K	-3106.727611
Energy at 298.15K
HF Energy	-3106.727611
Nuclear repulsion energy	216.601349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	632	605	31.92
2	A'	547	524	3.20
3	A'	212	203	0.20

Atom	x (Å)	y (Å)
O1	0.000	1.045
Br2	-0.887	-0.671
Cl3	1.825	0.890

	O1	Br2	Cl3
O1		1.9321	1.8318
Br2	1.9321		3.1290
Cl3	1.8318	3.1290

Number	Element	Mulliken
1	O	-0.481
2	Br	0.288
3	Cl	0.193

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

using model chemistry: B3PW91/6-31G

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
	-0.062	-1.351	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	6.766	2.570	0.000
y	2.570	4.155	0.000
z	0.000	0.000	1.182

<r²>	143.978
(<r²>)^1/2	11.999