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	hartrees
Energy at 0K	-2653.401187
Energy at 298.15K
HF Energy	-2653.401187
Nuclear repulsion energy	162.449789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3102	2999	29.94	65.89	0.10	0.19
2	A'	3087	2985	0.72	134.58	0.40	0.57
3	A'	3025	2925	19.93	184.01	0.09	0.16
4	A'	1502	1452	2.90	8.32	0.75	0.86
5	A'	1489	1439	1.39	10.12	0.72	0.84
6	A'	1416	1369	5.17	3.69	0.73	0.84
7	A'	1280	1238	61.95	4.75	0.62	0.77
8	A'	1078	1042	0.15	3.93	0.44	0.61
9	A'	973	940	18.62	4.85	0.73	0.84
10	A'	549	531	18.55	19.95	0.27	0.43
11	A'	283	274	2.55	2.84	0.48	0.65
12	A"	3160	3055	11.80	35.06	0.75	0.86
13	A"	3115	3011	9.65	86.00	0.75	0.86
14	A"	1485	1436	9.78	10.93	0.75	0.86
15	A"	1266	1224	0.74	2.87	0.75	0.86
16	A"	1034	1000	0.25	5.37	0.75	0.86
17	A"	777	751	5.05	0.25	0.75	0.86
18	A"	260	252	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.052	0.000
C2	0.598	-1.090	0.000
Br3	0.000	0.804	0.000
H4	1.218	-1.186	0.888
H5	1.218	-1.186	-0.888
H6	-0.194	-3.080	0.000
H7	-1.197	-1.919	0.885
H8	-1.197	-1.919	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5154	2.9127	2.1789	2.1789	1.0958	1.0913	1.0913
C2	1.5154		1.9868	1.0876	1.0876	2.1411	2.1667	2.1667
Br3	2.9127	1.9868		2.4970	2.4970	3.8886	3.1035	3.1035
H4	2.1789	1.0876	2.4970		1.7768	2.5235	2.5243	3.0851
H5	2.1789	1.0876	2.4970	1.7768		2.5235	3.0851	2.5243
H6	1.0958	2.1411	3.8886	2.5235	2.5235		1.7716	1.7716
H7	1.0913	2.1667	3.1035	2.5243	3.0851	1.7716		1.7707
H8	1.0913	2.1667	3.1035	3.0851	2.5243	1.7716	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.841	C1	C2	H4	112.634
C1	C2	H5	112.634	C2	C1	H6	109.104
C2	C1	H7	111.403	C2	C1	H8	111.403
Br3	C2	H4	104.811	Br3	C2	H5	104.811
H4	C2	H5	109.548	H6	C1	H7	108.192
H6	C1	H8	108.192	H7	C1	H8	108.441

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

using model chemistry: B3LYP/6-311G**

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	-0.287
2	C	-0.309
3	Br	-0.103
4	H	0.163
5	H	0.163
6	H	0.115
7	H	0.129
8	H	0.129

	x	y	z	Total
	0.485	-2.180	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	4.981	-0.256	0.000
y	-0.256	8.081	0.000
z	0.000	0.000	4.547

<r²>	107.524
(<r²>)^1/2	10.369

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

using model chemistry: B3LYP/6-311G**

States and conformations

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