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	hartrees
Energy at 0K	-3108.872495
Energy at 298.15K	-3108.875816
HF Energy	-3108.872495
Nuclear repulsion energy	225.789330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	621	614	18.67
2	A'	537	531	12.47
3	A'	223	220	0.16

Atom	x (Å)	y (Å)
O1	0.000	0.989
Br2	-0.823	-0.691
Cl3	1.695	0.957

	O1	Br2	Cl3
O1		1.8708	1.6956
Br2	1.8708		3.0102
Cl3	1.6956	3.0102

Number	Element	Mulliken
1	O	-0.175
2	Br	0.109
3	Cl	0.066

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

using model chemistry: PBEPBE/Def2TZVPP

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
	0.123	-0.777	0.000	0.786
CHELPG
AIM
ESP

	x	y	z
x	7.748	2.310	0.000
y	2.310	5.822	0.000
z	0.000	0.000	3.569

<r²>	134.447
(<r²>)^1/2	11.595