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	hartrees
Energy at 0K	-2612.608279
Energy at 298.15K
HF Energy	-2612.093033
Nuclear repulsion energy	89.908009

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.506
Br2	0.000	0.000	0.416
H3	0.000	1.027	-1.843
H4	0.889	-0.513	-1.843
H5	-0.889	-0.513	-1.843

	C1	Br2	H3	H4	H5
C1		1.9223	1.0805	1.0805	1.0805
Br2	1.9223		2.4816	2.4816	2.4816
H3	1.0805	2.4816		1.7781	1.7781
H4	1.0805	2.4816	1.7781		1.7781
H5	1.0805	2.4816	1.7781	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.175	Br2	C1	H4	108.175
Br2	C1	H5	108.175	H3	C1	H4	110.735
H3	C1	H5	110.735	H4	C1	H5	110.735

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

using model chemistry: CCSD=FULL/daug-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 CH3Br (methyl bromide)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

States and conformations

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