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	hartrees
Energy at 0K	-2651.888942
Energy at 298.15K
HF Energy	-2651.143422
Nuclear repulsion energy	165.241586

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.010	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		1.5093	2.8539	2.1661	2.1661	1.0921	1.0890	1.0890
C2	1.5093		1.9404	1.0843	1.0843	2.1380	2.1522	2.1522
Br3	2.8539	1.9404		2.4663	2.4663	3.8307	3.0338	3.0338
H4	2.1661	1.0843	2.4663		1.7707	2.5121	2.5056	3.0669
H5	2.1661	1.0843	2.4663	1.7707		2.5121	3.0669	2.5056
H6	1.0921	2.1380	3.8307	2.5121	2.5121		1.7716	1.7716
H7	1.0890	2.1522	3.0338	2.5056	3.0669	1.7716		1.7663
H8	1.0890	2.1522	3.0338	3.0669	2.5056	1.7716	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.023	C1	C2	H4	112.230
C1	C2	H5	112.230	C2	C1	H6	109.502
C2	C1	H7	110.813	C2	C1	H8	110.813
Br3	C2	H4	105.742	Br3	C2	H5	105.742
H4	C2	H5	109.478	H6	C1	H7	108.635
H6	C1	H8	108.635	H7	C1	H8	108.385

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

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

States and conformations

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