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	hartrees
Energy at 0K	-2651.841293
Energy at 298.15K
HF Energy	-2651.150728
Nuclear repulsion energy	165.836217

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.005	0.000
C2	0.597	-1.051	0.000
Br3	0.000	0.783	0.000
H4	1.216	-1.160	0.883
H5	1.216	-1.160	-0.883
H6	-0.204	-3.031	0.000
H7	-1.190	-1.858	0.881
H8	-1.190	-1.858	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5086	2.8458	2.1660	2.1660	1.0896	1.0866	1.0866
C2	1.5086		1.9286	1.0843	1.0843	2.1357	2.1498	2.1498
Br3	2.8458	1.9286		2.4564	2.4564	3.8191	3.0277	3.0277
H4	2.1660	1.0843	2.4564		1.7667	2.5097	2.5055	3.0646
H5	2.1660	1.0843	2.4564	1.7667		2.5097	3.0646	2.5055
H6	1.0896	2.1357	3.8191	2.5097	2.5097		1.7674	1.7674
H7	1.0866	2.1498	3.0277	2.5055	3.0646	1.7674		1.7626
H8	1.0866	2.1498	3.0277	3.0646	2.5055	1.7674	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.187	C1	C2	H4	112.272
C1	C2	H5	112.272	C2	C1	H6	109.517
C2	C1	H7	110.816	C2	C1	H8	110.816
Br3	C2	H4	105.797	Br3	C2	H5	105.797
H4	C2	H5	109.118	H6	C1	H7	108.614
H6	C1	H8	108.614	H7	C1	H8	108.403

All results from a given calculation for C₂H₅Br (Ethyl bromide)

using model chemistry: MP2/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 C2H5Br (Ethyl bromide)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₅Br (Ethyl bromide)