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	hartrees
Energy at 0K	-2651.494516
Energy at 298.15K
HF Energy	-2651.047265
Nuclear repulsion energy	163.678627

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.027	0.000
C2	0.605	-1.071	0.000
Br3	0.000	0.793	0.000
H4	1.229	-1.179	0.897
H5	1.229	-1.179	-0.897
H6	-0.209	-3.066	0.000
H7	-1.203	-1.877	0.893
H8	-1.203	-1.877	-0.893

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5212	2.8791	2.1882	2.1882	1.1029	1.0997	1.0997
C2	1.5212		1.9600	1.0976	1.0976	2.1545	2.1713	2.1713
Br3	2.8791	1.9600		2.4909	2.4909	3.8651	3.0620	3.0620
H4	2.1882	1.0976	2.4909		1.7933	2.5357	2.5297	3.0986
H5	2.1882	1.0976	2.4909	1.7933		2.5357	3.0986	2.5297
H6	1.1029	2.1545	3.8651	2.5357	2.5357		1.7885	1.7885
H7	1.0997	2.1713	3.0620	2.5297	3.0986	1.7885		1.7855
H8	1.0997	2.1713	3.0620	3.0986	2.5297	1.7885	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.962	C1	C2	H4	112.339
C1	C2	H5	112.339	C2	C1	H6	109.347
C2	C1	H7	110.861	C2	C1	H8	110.861
Br3	C2	H4	105.612	Br3	C2	H5	105.612
H4	C2	H5	109.553	H6	C1	H7	108.583
H6	C1	H8	108.583	H7	C1	H8	108.545

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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