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	hartrees
Energy at 0K	-3106.896395
Energy at 298.15K	-3106.899751
HF Energy	-3106.896395
Nuclear repulsion energy	225.302799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	636	612	21.01
2	A'	572	550	4.83
3	A'	227	219	0.11

Atom	x (Å)	y (Å)
O1	0.000	0.987
Br2	-0.829	-0.692
Cl3	1.706	0.960

	O1	Br2	Cl3
O1		1.8722	1.7064
Br2	1.8722		3.0256
Cl3	1.7064	3.0256

Number	Element	Mulliken
1	O	-0.284
2	Br	0.151
3	Cl	0.133

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

using model chemistry: TPSSh/6-31+G**

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
	0.108	-0.908	0.000	0.914
CHELPG
AIM
ESP

	x	y	z
x	7.594	2.146	0.000
y	2.146	5.608	0.000
z	0.000	0.000	3.719

<r²>	135.130
(<r²>)^1/2	11.625