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	hartrees
Energy at 0K	-2653.492031
Energy at 298.15K
HF Energy	-2653.492031
Nuclear repulsion energy	162.947928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2995	26.92
2	A'	3084	2981	0.30
3	A'	3025	2924	19.35
4	A'	1501	1451	2.35
5	A'	1488	1439	1.30
6	A'	1415	1367	4.24
7	A'	1276	1233	54.04
8	A'	1075	1039	0.11
9	A'	971	939	17.49
10	A'	550	531	17.12
11	A'	283	273	2.24
12	A"	3153	3048	9.14
13	A"	3110	3006	8.43
14	A"	1484	1435	9.12
15	A"	1266	1224	0.35
16	A"	1033	998	0.11
17	A"	776	750	3.96
18	A"	255	246	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.045	0.000
C2	0.597	-1.086	0.000
Br3	0.000	0.801	0.000
H4	1.216	-1.182	0.887
H5	1.216	-1.182	-0.887
H6	-0.194	-3.071	0.000
H7	-1.195	-1.911	0.884
H8	-1.195	-1.911	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5130	2.9034	2.1750	2.1750	1.0934	1.0892	1.0892
C2	1.5130		1.9793	1.0855	1.0855	2.1375	2.1622	2.1622
Br3	2.9034	1.9793		2.4898	2.4898	3.8773	3.0930	3.0930
H4	2.1750	1.0855	2.4898		1.7730	2.5188	2.5193	3.0790
H5	2.1750	1.0855	2.4898	1.7730		2.5188	3.0790	2.5193
H6	1.0934	2.1375	3.8773	2.5188	2.5188		1.7686	1.7686
H7	1.0892	2.1622	3.0930	2.5193	3.0790	1.7686		1.7671
H8	1.0892	2.1622	3.0930	3.0790	2.5193	1.7686	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.791	C1	C2	H4	112.617
C1	C2	H5	112.617	C2	C1	H6	109.126
C2	C1	H7	111.346	C2	C1	H8	111.346
Br3	C2	H4	104.879	Br3	C2	H5	104.879
H4	C2	H5	109.505	H6	C1	H7	108.248
H6	C1	H8	108.248	H7	C1	H8	108.428

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.276
2	C	-0.155
3	Br	-0.147
4	H	0.126
5	H	0.126
6	H	0.102
7	H	0.112
8	H	0.112

	x	y	z	Total
	0.467	-2.159	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	5.695	-0.168	0.000
y	-0.168	8.624	0.000
z	0.000	0.000	5.247

<r²>	107.000
(<r²>)^1/2	10.344

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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