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	hartrees
Energy at 0K	-2612.742675
Energy at 298.15K
HF Energy	-2612.098108
Nuclear repulsion energy	89.792278

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.509
Br2	0.000	0.000	0.417
H3	0.000	1.029	-1.843
H4	0.891	-0.514	-1.843
H5	-0.891	-0.514	-1.843

	C1	Br2	H3	H4	H5
C1		1.9253	1.0819	1.0819	1.0819
Br2	1.9253		2.4830	2.4830	2.4830
H3	1.0819	2.4830		1.7820	1.7820
H4	1.0819	2.4830	1.7820		1.7820
H5	1.0819	2.4830	1.7820	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.014	Br2	C1	H4	108.014
Br2	C1	H5	108.014	H3	C1	H4	110.888
H3	C1	H5	110.888	H4	C1	H5	110.888

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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/aug-cc-pVQZ

States and conformations

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