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	hartrees
Energy at 0K	-3989.555445
Energy at 298.15K
HF Energy	-3989.555445
Nuclear repulsion energy	619.330201

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.423
Br2	0.000	0.000	1.522
Cl3	0.000	1.674	-0.995
Cl4	1.450	-0.837	-0.995
Cl5	-1.450	-0.837	-0.995

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9449	1.7694	1.7694	1.7694
Br2	1.9449		3.0228	3.0228	3.0228
Cl3	1.7694	3.0228		2.9003	2.9003
Cl4	1.7694	3.0228	2.9003		2.9003
Cl5	1.7694	3.0228	2.9003	2.9003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	108.849	Br2	C1	Cl4	108.849
Br2	C1	Cl5	108.849	Cl3	C1	Cl4	110.086
Cl3	C1	Cl5	110.086	Cl4	C1	Cl5	110.086

Number	Element	Mulliken
1	C	-0.493
2	Br	0.055
3	Cl	0.146
4	Cl	0.146
5	Cl	0.146

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)

using model chemistry: HSEh1PBE/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
x	9.526	0.000	0.000
y	0.000	9.527	-0.000
z	0.000	-0.000	10.495

<r²>	313.553
(<r²>)^1/2	17.707

All results from a given calculation for CBrCl3 (Methane, bromotrichloro-)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)