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	hartrees
Energy at 0K	-2650.934758
Energy at 298.15K
HF Energy	-2650.934758
Nuclear repulsion energy	162.598929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3003	29.66
2	A'	3114	2991	0.16
3	A'	3050	2929	19.93
4	A'	1529	1468	2.20
5	A'	1514	1454	0.71
6	A'	1438	1381	3.61
7	A'	1290	1239	65.53
8	A'	1088	1045	0.17
9	A'	981	942	15.06
10	A'	553	531	17.78
11	A'	285	274	2.64
12	A"	3186	3059	12.28
13	A"	3143	3018	8.51
14	A"	1514	1454	7.92
15	A"	1279	1228	0.46
16	A"	1037	996	0.08
17	A"	776	745	4.28
18	A"	259	249	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.044	0.000
C2	0.603	-1.089	0.000
Br3	0.000	0.802	0.000
H4	1.224	-1.188	0.890
H5	1.224	-1.188	-0.890
H6	-0.208	-3.079	0.000
H7	-1.200	-1.901	0.887
H8	-1.200	-1.901	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5174	2.9036	2.1832	2.1832	1.0981	1.0938	1.0938
C2	1.5174		1.9850	1.0901	1.0901	2.1480	2.1675	2.1675
Br3	2.9036	1.9850		2.5003	2.5003	3.8858	3.0875	3.0875
H4	2.1832	1.0901	2.5003		1.7809	2.5330	2.5271	3.0895
H5	2.1832	1.0901	2.5003	1.7809		2.5330	3.0895	2.5271
H6	1.0981	2.1480	3.8858	2.5330	2.5330		1.7771	1.7771
H7	1.0938	2.1675	3.0875	2.5271	3.0895	1.7771		1.7737
H8	1.0938	2.1675	3.0875	3.0895	2.5271	1.7771	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.300	C1	C2	H4	112.684
C1	C2	H5	112.684	C2	C1	H6	109.381
C2	C1	H7	111.179	C2	C1	H8	111.179
Br3	C2	H4	105.043	Br3	C2	H5	105.043
H4	C2	H5	109.548	H6	C1	H7	108.337
H6	C1	H8	108.337	H7	C1	H8	108.339

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

using model chemistry: B3LYP/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	-0.438
2	C	-0.283
3	Br	-0.155
4	H	0.190
5	H	0.190
6	H	0.155
7	H	0.171
8	H	0.171

	x	y	z	Total
	0.468	-2.121	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	4.857	-0.245	0.000
y	-0.245	7.475	0.000
z	0.000	0.000	4.603

<r²>	106.803
(<r²>)^1/2	10.335

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

using model chemistry: B3LYP/6-31G*

States and conformations

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