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	hartrees
Energy at 0K	-2651.772242
Energy at 298.15K
HF Energy	-2651.143451
Nuclear repulsion energy	164.943134

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.016	0.000
C2	0.600	-1.060	0.000
Br3	0.000	0.788	0.000
H4	1.219	-1.168	0.885
H5	1.219	-1.168	-0.885
H6	-0.207	-3.044	0.000
H7	-1.194	-1.869	0.883
H8	-1.194	-1.869	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5142	2.8617	2.1718	2.1718	1.0921	1.0890	1.0890
C2	1.5142		1.9425	1.0854	1.0854	2.1427	2.1577	2.1577
Br3	2.8617	1.9425		2.4685	2.4685	3.8378	3.0441	3.0441
H4	2.1718	1.0854	2.4685		1.7707	2.5177	2.5128	3.0727
H5	2.1718	1.0854	2.4685	1.7707		2.5177	3.0727	2.5128
H6	1.0921	2.1427	3.8378	2.5177	2.5177		1.7705	1.7705
H7	1.0890	2.1577	3.0441	2.5128	3.0727	1.7705		1.7664
H8	1.0890	2.1577	3.0441	3.0727	2.5128	1.7705	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.155	C1	C2	H4	112.268
C1	C2	H5	112.268	C2	C1	H6	109.528
C2	C1	H7	110.900	C2	C1	H8	110.900
Br3	C2	H4	105.714	Br3	C2	H5	105.714
H4	C2	H5	109.316	H6	C1	H7	108.529
H6	C1	H8	108.529	H7	C1	H8	108.385

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

using model chemistry: CCD/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: CCD/aug-cc-pVTZ

States and conformations

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