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	hartrees
Energy at 0K	-2612.615769
Energy at 298.15K
HF Energy	-2612.098084
Nuclear repulsion energy	89.803122

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.508
Br2	0.000	0.000	0.417
H3	0.000	1.029	-1.844
H4	0.891	-0.515	-1.844
H5	-0.891	-0.515	-1.844

	C1	Br2	H3	H4	H5
C1		1.9246	1.0825	1.0825	1.0825
Br2	1.9246		2.4835	2.4835	2.4835
H3	1.0825	2.4835		1.7826	1.7826
H4	1.0825	2.4835	1.7826		1.7826
H5	1.0825	2.4835	1.7826	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.057	Br2	C1	H4	108.057
Br2	C1	H5	108.057	H3	C1	H4	110.847
H3	C1	H5	110.847	H4	C1	H5	110.847

All results from a given calculation for CH₃Br (methyl bromide)

using model chemistry: CCSD/aug-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 CH3Br (methyl bromide)

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃Br (methyl bromide)