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	hartrees
Energy at 0K	-3172.412206
Energy at 298.15K
HF Energy	-3172.132245
Nuclear repulsion energy	321.364623

Atom	x (Å)	y (Å)	z (Å)
C1	0.571	0.461	0.414
Br2	-1.204	-0.186	-0.028
Cl3	1.829	-0.684	-0.068
F4	0.778	1.643	-0.203
H5	0.613	0.594	1.487

	C1	Br2	Cl3	F4	H5
C1		1.9398	1.7680	1.3494	1.0819
Br2	1.9398		3.0737	2.7023	2.4910
Cl3	1.7680	3.0737		2.5568	2.3514
F4	1.3494	2.7023	2.5568		1.9955
H5	1.0819	2.4910	2.3514	1.9955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	111.906	Br2	C1	F4	109.167
Br2	C1	H5	107.638	Cl3	C1	F4	109.471
Cl3	C1	H5	108.797	F4	C1	H5	109.831

Number	Element	Mulliken
1	C	0.678
2	Br	-0.159
3	Cl	-0.395
4	F	-0.640
5	H	0.516

All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: B2PLYP/daug-cc-pVTZ

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
	-0.012	-0.098	1.216	1.220
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	180.393
(<r²>)^1/2	13.431