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	hartrees
Energy at 0K	-3071.408024
Energy at 298.15K
HF Energy	-3070.920746
Nuclear repulsion energy	216.395817

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.035	0.000
Br2	0.851	-0.723	0.000
Cl3	-1.789	0.940	0.000
H4	0.320	1.554	0.912
H5	0.320	1.554	-0.912

	C1	Br2	Cl3	H4	H5
C1		1.9528	1.7912	1.0969	1.0969
Br2	1.9528		3.1190	2.5091	2.5091
Cl3	1.7912	3.1190		2.3781	2.3781
H4	1.0969	2.5091	2.3781		1.8242
H5	1.0969	2.5091	2.3781	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	112.760	Br2	C1	H4	107.373
Br2	C1	H5	107.373	Cl3	C1	H4	108.447
Cl3	C1	H5	108.447	H4	C1	H5	112.512

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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 CH2BrCl (Methane, bromochloro-)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)