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	hartrees
Energy at 0K	-2650.412872
Energy at 298.15K
HF Energy	-2650.412872
Nuclear repulsion energy	162.681990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3024	17.27
2	A'	3040	2999	7.60
3	A'	2984	2943	16.65
4	A'	1464	1444	2.57
5	A'	1447	1427	0.61
6	A'	1369	1350	5.40
7	A'	1231	1215	54.85
8	A'	1059	1044	0.15
9	A'	953	940	17.49
10	A'	548	540	14.21
11	A'	277	273	2.69
12	A"	3113	3071	11.59
13	A"	3084	3042	4.04
14	A"	1446	1426	8.76
15	A"	1228	1211	0.58
16	A"	997	983	0.01
17	A"	748	738	5.14
18	A"	253	250	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.040	0.000
C2	0.603	-1.086	0.000
Br3	0.000	0.800	0.000
H4	1.230	-1.185	0.897
H5	1.230	-1.185	-0.897
H6	-0.209	-3.082	0.000
H7	-1.205	-1.895	0.892
H8	-1.205	-1.895	-0.892

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5175	2.8981	2.1910	2.1910	1.1045	1.1005	1.1005
C2	1.5175		1.9802	1.0983	1.0983	2.1546	2.1727	2.1727
Br3	2.8981	1.9802		2.5010	2.5010	3.8873	3.0843	3.0843
H4	2.1910	1.0983	2.5010		1.7932	2.5445	2.5367	3.1038
H5	2.1910	1.0983	2.5010	1.7932		2.5445	3.1038	2.5367
H6	1.1045	2.1546	3.8873	2.5445	2.5445		1.7872	1.7872
H7	1.1005	2.1727	3.0843	2.5367	3.1038	1.7872		1.7836
H8	1.1005	2.1727	3.0843	3.1038	2.5367	1.7872	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.217	C1	C2	H4	112.794
C1	C2	H5	112.794	C2	C1	H6	109.515
C2	C1	H7	111.182	C2	C1	H8	111.182
Br3	C2	H4	105.021	Br3	C2	H5	105.021
H4	C2	H5	109.436	H6	C1	H7	108.300
H6	C1	H8	108.300	H7	C1	H8	108.270

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.363
2	C	-0.252
3	Br	-0.144
4	H	0.166
5	H	0.166
6	H	0.131
7	H	0.148
8	H	0.148

	x	y	z	Total
	0.432	-2.056	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	5.027	-0.183	0.000
y	-0.183	7.660	0.000
z	0.000	0.000	4.738

<r²>	106.575
(<r²>)^1/2	10.323

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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