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	hartrees
Energy at 0K	-2811.083375
Energy at 298.15K
HF Energy	-2809.893455
Nuclear repulsion energy	260.526012

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	-0.900	0.000
H2	-1.499	-0.970	0.000
Br3	0.076	0.953	0.000
F4	0.076	-1.499	1.077
F5	0.076	-1.499	-1.077

	C1	H2	Br3	F4	F5
C1		1.0808	1.9179	1.3289	1.3289
H2	1.0808		2.4850	1.9801	1.9801
Br3	1.9179	2.4850		2.6781	2.6781
F4	1.3289	1.9801	2.6781		2.1548
F5	1.3289	1.9801	2.6781	2.1548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	108.692	H2	C1	F4	110.085
H2	C1	F5	110.085	Br3	C1	F4	109.817
Br3	C1	F5	109.817	F4	C1	F5	108.339

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: CCSD=FULL/cc-pVQZ

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 CHBrF2 (Methane, bromodifluoro-)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)