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	hartrees
Energy at 0K	-2652.085237
Energy at 298.15K
HF Energy	-2651.052978
Nuclear repulsion energy	164.570785

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.019	0.000
C2	0.601	-1.065	0.000
Br3	0.000	0.790	0.000
H4	1.220	-1.174	0.887
H5	1.220	-1.174	-0.887
H6	-0.206	-3.047	0.000
H7	-1.195	-1.874	0.884
H8	-1.195	-1.874	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5137	2.8670	2.1724	2.1724	1.0924	1.0895	1.0895
C2	1.5137		1.9498	1.0869	1.0869	2.1399	2.1589	2.1589
Br3	2.8670	1.9498		2.4759	2.4759	3.8426	3.0507	3.0507
H4	2.1724	1.0869	2.4759		1.7738	2.5154	2.5141	3.0750
H5	2.1724	1.0869	2.4759	1.7738		2.5154	3.0750	2.5141
H6	1.0924	2.1399	3.8426	2.5154	2.5154		1.7708	1.7708
H7	1.0895	2.1589	3.0507	2.5141	3.0750	1.7708		1.7674
H8	1.0895	2.1589	3.0507	3.0750	2.5141	1.7708	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.116	C1	C2	H4	112.267
C1	C2	H5	112.267	C2	C1	H6	109.329
C2	C1	H7	111.010	C2	C1	H8	111.010
Br3	C2	H4	105.705	Br3	C2	H5	105.705
H4	C2	H5	109.376	H6	C1	H7	108.504
H6	C1	H8	108.504	H7	C1	H8	108.414

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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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