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	hartrees
Energy at 0K	-2651.861411
Energy at 298.15K
HF Energy	-2651.143397
Nuclear repulsion energy	165.663524

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.006	0.000
C2	0.598	-1.055	0.000
Br3	0.000	0.784	0.000
H4	1.214	-1.166	0.883
H5	1.214	-1.166	-0.883
H6	-0.207	-3.033	0.000
H7	-1.190	-1.858	0.881
H8	-1.190	-1.858	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5068	2.8474	2.1613	2.1613	1.0900	1.0870	1.0870
C2	1.5068		1.9337	1.0822	1.0822	2.1357	2.1490	2.1490
Br3	2.8474	1.9337		2.4605	2.4605	3.8227	3.0285	3.0285
H4	2.1613	1.0822	2.4605		1.7658	2.5073	2.5017	3.0611
H5	2.1613	1.0822	2.4605	1.7658		2.5073	3.0611	2.5017
H6	1.0900	2.1357	3.8227	2.5073	2.5073		1.7675	1.7675
H7	1.0870	2.1490	3.0285	2.5017	3.0611	1.7675		1.7624
H8	1.0870	2.1490	3.0285	3.0611	2.5017	1.7675	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.109	C1	C2	H4	112.151
C1	C2	H5	112.151	C2	C1	H6	109.619
C2	C1	H7	110.856	C2	C1	H8	110.856
Br3	C2	H4	105.859	Br3	C2	H5	105.859
H4	C2	H5	109.337	H6	C1	H7	108.563
H6	C1	H8	108.563	H7	C1	H8	108.317

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

using model chemistry: CCSD=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: CCSD=FULL/aug-cc-pVTZ

States and conformations

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