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	hartrees
Energy at 0K	-2651.570032
Energy at 298.15K
HF Energy	-2651.047736
Nuclear repulsion energy	162.959418

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	-2.035	0.000
C2	0.608	-1.078	0.000
Br3	0.000	0.797	0.000
H4	1.232	-1.187	0.899
H5	1.232	-1.187	-0.899
H6	-0.213	-3.077	0.000
H7	-1.207	-1.883	0.894
H8	-1.207	-1.883	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5263	2.8911	2.1940	2.1940	1.1056	1.1021	1.1021
C2	1.5263		1.9716	1.0993	1.0993	2.1613	2.1777	2.1777
Br3	2.8911	1.9716		2.5026	2.5026	3.8804	3.0724	3.0724
H4	2.1940	1.0993	2.5026		1.7972	2.5434	2.5363	3.1060
H5	2.1940	1.0993	2.5026	1.7972		2.5434	3.1060	2.5363
H6	1.1056	2.1613	3.8804	2.5434	2.5434		1.7929	1.7929
H7	1.1021	2.1777	3.0724	2.5363	3.1060	1.7929		1.7887
H8	1.1021	2.1777	3.0724	3.1060	2.5363	1.7929	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.842	C1	C2	H4	112.335
C1	C2	H5	112.335	C2	C1	H6	109.370
C2	C1	H7	110.859	C2	C1	H8	110.859
Br3	C2	H4	105.625	Br3	C2	H5	105.625
H4	C2	H5	109.658	H6	C1	H7	108.607
H6	C1	H8	108.607	H7	C1	H8	108.479

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

using model chemistry: QCISD(T)=FULL/daug-cc-pVDZ

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: QCISD(T)=FULL/daug-cc-pVDZ

States and conformations

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