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	hartrees
Energy at 0K	-2651.983593
Energy at 298.15K
HF Energy	-2651.150575
Nuclear repulsion energy	166.419975

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	-1.999	0.000
C2	0.594	-1.046	0.000
Br3	0.000	0.780	0.000
H4	1.213	-1.156	0.880
H5	1.213	-1.156	-0.880
H6	-0.202	-3.022	0.000
H7	-1.187	-1.853	0.879
H8	-1.187	-1.853	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5037	2.8368	2.1589	2.1589	1.0870	1.0843	1.0843
C2	1.5037		1.9199	1.0819	1.0819	2.1306	2.1437	2.1437
Br3	2.8368	1.9199		2.4488	2.4488	3.8076	3.0189	3.0189
H4	2.1589	1.0819	2.4488		1.7606	2.5016	2.4990	3.0561
H5	2.1589	1.0819	2.4488	1.7606		2.5016	3.0561	2.4990
H6	1.0870	2.1306	3.8076	2.5016	2.5016		1.7635	1.7635
H7	1.0843	2.1437	3.0189	2.4990	3.0561	1.7635		1.7578
H8	1.0843	2.1437	3.0189	3.0561	2.4990	1.7635	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.327	C1	C2	H4	112.193
C1	C2	H5	112.193	C2	C1	H6	109.608
C2	C1	H7	110.808	C2	C1	H8	110.808
Br3	C2	H4	105.923	Br3	C2	H5	105.923
H4	C2	H5	108.901	H6	C1	H7	108.624
H6	C1	H8	108.624	H7	C1	H8	108.306

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ

States and conformations

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