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	hartrees
Energy at 0K	-2652.865502
Energy at 298.15K
HF Energy	-2652.865502
Nuclear repulsion energy	162.425314

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'	3044	3016	23.90	72.60	0.54	0.70
2	A'	3026	2999	4.06	137.98	0.19	0.32
3	A'	2968	2941	17.87	198.58	0.08	0.14
4	A'	1451	1438	3.19	9.26	0.75	0.86
5	A'	1436	1423	1.40	9.81	0.74	0.85
6	A'	1361	1349	6.96	5.09	0.71	0.83
7	A'	1233	1222	54.42	4.66	0.67	0.80
8	A'	1055	1046	0.15	3.77	0.53	0.69
9	A'	950	941	20.51	4.89	0.66	0.80
10	A'	547	542	15.08	16.98	0.26	0.41
11	A'	277	274	2.56	2.60	0.51	0.67
12	A"	3095	3066	12.56	24.39	0.75	0.86
13	A"	3060	3033	5.93	99.17	0.75	0.86
14	A"	1433	1420	10.63	11.08	0.75	0.86
15	A"	1224	1213	0.86	2.75	0.75	0.86
16	A"	1000	991	0.16	5.89	0.75	0.86
17	A"	752	746	5.81	0.24	0.75	0.86
18	A"	257	255	0.00	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.049	0.000
C2	0.598	-1.088	0.000
Br3	0.000	0.803	0.000
H4	1.225	-1.185	0.895
H5	1.225	-1.185	-0.895
H6	-0.193	-3.085	0.000
H7	-1.203	-1.916	0.891
H8	-1.203	-1.916	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5158	2.9091	2.1865	2.1865	1.1035	1.0991	1.0991
C2	1.5158		1.9831	1.0965	1.0965	2.1482	2.1735	2.1735
Br3	2.9091	1.9831		2.5004	2.5004	3.8926	3.1036	3.1036
H4	2.1865	1.0965	2.5004		1.7897	2.5337	2.5348	3.1010
H5	2.1865	1.0965	2.5004	1.7897		2.5337	3.1010	2.5348
H6	1.1035	2.1482	3.8926	2.5337	2.5337		1.7834	1.7834
H7	1.0991	2.1735	3.1036	2.5348	3.1010	1.7834		1.7827
H8	1.0991	2.1735	3.1036	3.1010	2.5348	1.7834	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.797	C1	C2	H4	112.663
C1	C2	H5	112.663	C2	C1	H6	109.184
C2	C1	H7	111.448	C2	C1	H8	111.448
Br3	C2	H4	104.881	Br3	C2	H5	104.881
H4	C2	H5	109.395	H6	C1	H7	108.131
H6	C1	H8	108.131	H7	C1	H8	108.387

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

using model chemistry: PBEPBE/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	-0.332
2	C	-0.361
3	Br	-0.084
4	H	0.179
5	H	0.179
6	H	0.131
7	H	0.144
8	H	0.144

	x	y	z	Total
	0.459	-2.101	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	5.115	-0.197	0.000
y	-0.197	8.224	0.000
z	0.000	0.000	4.654

<r²>	107.428
(<r²>)^1/2	10.365

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

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

States and conformations

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