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	hartrees
Energy at 0K	-2651.888456
Energy at 298.15K
HF Energy	-2651.143421
Nuclear repulsion energy	165.265504

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.009	0.000
C2	0.600	-1.059	0.000
Br3	0.000	0.786	0.000
H4	1.216	-1.168	0.885
H5	1.216	-1.168	-0.885
H6	-0.208	-3.039	0.000
H7	-1.192	-1.860	0.883
H8	-1.192	-1.860	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5092	2.8535	2.1659	2.1659	1.0920	1.0889	1.0889
C2	1.5092		1.9400	1.0842	1.0842	2.1379	2.1520	2.1520
Br3	2.8535	1.9400		2.4661	2.4661	3.8303	3.0334	3.0334
H4	2.1659	1.0842	2.4661		1.7704	2.5118	2.5055	3.0666
H5	2.1659	1.0842	2.4661	1.7704		2.5118	3.0666	2.5055
H6	1.0920	2.1379	3.8303	2.5118	2.5118		1.7714	1.7714
H7	1.0889	2.1520	3.0334	2.5055	3.0666	1.7714		1.7661
H8	1.0889	2.1520	3.0334	3.0666	2.5055	1.7714	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.023	C1	C2	H4	112.225
C1	C2	H5	112.225	C2	C1	H6	109.506
C2	C1	H7	110.815	C2	C1	H8	110.815
Br3	C2	H4	105.755	Br3	C2	H5	105.755
H4	C2	H5	109.466	H6	C1	H7	108.631
H6	C1	H8	108.631	H7	C1	H8	108.382

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

using model chemistry: CCSD(T)=FULL/aug-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 C2H5Br (Ethyl bromide)

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

States and conformations

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