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	hartrees
Energy at 0K	-2909.945783
Energy at 298.15K
HF Energy	-2908.777725
Nuclear repulsion energy	369.305580

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.803
Br2	0.000	0.000	1.113
F3	0.000	1.239	-1.264
F4	1.073	-0.620	-1.264
F5	-1.073	-0.620	-1.264

	C1	Br2	F3	F4	F5
C1		1.9158	1.3223	1.3223	1.3223
Br2	1.9158		2.6805	2.6805	2.6805
F3	1.3223	2.6805		2.1465	2.1465
F4	1.3223	2.6805	2.1465		2.1465
F5	1.3223	2.6805	2.1465	2.1465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.408	Br2	C1	F4	110.408
Br2	C1	F5	110.408	F3	C1	F4	108.519
F3	C1	F5	108.519	F4	C1	F5	108.519

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: CCSD/aug-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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All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)