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	hartrees
Energy at 0K	-3106.996506
Energy at 298.15K	-3106.999948
HF Energy	-3106.996506
Nuclear repulsion energy	228.617619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	721	686	2.41
2	A'	596	568	2.37
3	A'	246	234	0.14

Atom	x (Å)	y (Å)
O1	0.000	0.982
Br2	-0.821	-0.673
Cl3	1.690	0.924

	O1	Br2	Cl3
O1		1.8479	1.6912
Br2	1.8479		2.9760
Cl3	1.6912	2.9760

Number	Element	Mulliken
1	O	-0.321
2	Br	0.171
3	Cl	0.149

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

using model chemistry: wB97X-D/cc-pVDZ

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
	0.111	-1.013	0.000	1.019
CHELPG
AIM
ESP

	x	y	z
x	7.038	1.850	0.000
y	1.850	5.350	0.000
z	0.000	0.000	3.673

<r²>	131.626
(<r²>)^1/2	11.473