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	hartrees
Energy at 0K	-2650.406201
Energy at 298.15K
HF Energy	-2650.406201
Nuclear repulsion energy	162.589997

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.041	0.000
C2	0.603	-1.086	0.000
Br3	0.000	0.800	0.000
H4	1.230	-1.187	0.897
H5	1.230	-1.187	-0.897
H6	-0.208	-3.084	0.000
H7	-1.206	-1.897	0.893
H8	-1.206	-1.897	-0.893

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5180	2.8996	2.1911	2.1911	1.1058	1.1017	1.1017
C2	1.5180		1.9810	1.0990	1.0990	2.1555	2.1745	2.1745
Br3	2.8996	1.9810		2.5034	2.5034	3.8896	3.0869	3.0869
H4	2.1911	1.0990	2.5034		1.7939	2.5439	2.5380	3.1056
H5	2.1911	1.0990	2.5034	1.7939		2.5439	3.1056	2.5380
H6	1.1058	2.1555	3.8896	2.5439	2.5439		1.7892	1.7892
H7	1.1017	2.1745	3.0869	2.5380	3.1056	1.7892		1.7857
H8	1.1017	2.1745	3.0869	3.1056	2.5380	1.7892	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.242	C1	C2	H4	112.726
C1	C2	H5	112.726	C2	C1	H6	109.472
C2	C1	H7	111.211	C2	C1	H8	111.211
Br3	C2	H4	105.104	Br3	C2	H5	105.104
H4	C2	H5	109.400	H6	C1	H7	108.292
H6	C1	H8	108.292	H7	C1	H8	108.270

Number	Element	Mulliken
1	C	-0.480
2	C	-0.326
3	Br	-0.137
4	H	0.202
5	H	0.202
6	H	0.169
7	H	0.185
8	H	0.185

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

using model chemistry: PBEPBEultrafine/6-31G*

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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	x	y	z	Total
	0.440	-2.058	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	4.971	-0.189	0.000
y	-0.189	7.597	0.000
z	0.000	0.000	4.691

<r²>	106.683
(<r²>)^1/2	10.329

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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