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	hartrees
Energy at 0K	-2650.785288
Energy at 298.15K
HF Energy	-2650.785288
Nuclear repulsion energy	160.838150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3016	28.44
2	A'	3119	3000	2.65
3	A'	3044	2929	19.56
4	A'	1544	1485	5.24
5	A'	1525	1467	2.47
6	A'	1467	1411	7.21
7	A'	1299	1250	60.64
8	A'	1101	1059	0.57
9	A'	1004	966	20.06
10	A'	530	510	20.92
11	A'	284	273	3.64
12	A"	3207	3086	13.43
13	A"	3148	3028	11.43
14	A"	1530	1472	10.27
15	A"	1292	1243	1.02
16	A"	1041	1001	0.01
17	A"	794	764	6.72
18	A"	259	249	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.584	-2.051	0.000
C2	0.616	-1.125	0.000
Br3	0.000	0.811	0.000
H4	1.231	-1.214	0.895
H5	1.231	-1.214	-0.895
H6	-0.244	-3.096	0.000
H7	-1.206	-1.893	0.886
H8	-1.206	-1.893	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5163	2.9210	2.1905	2.1905	1.0986	1.0940	1.0940
C2	1.5163		2.0318	1.0894	1.0894	2.1502	2.1668	2.1668
Br3	2.9210	2.0318		2.5332	2.5332	3.9141	3.0903	3.0903
H4	2.1905	1.0894	2.5332		1.7897	2.5532	2.5298	3.0940
H5	2.1905	1.0894	2.5332	1.7897		2.5532	3.0940	2.5298
H6	1.0986	2.1502	3.9141	2.5532	2.5532		1.7767	1.7767
H7	1.0940	2.1668	3.0903	2.5298	3.0940	1.7767		1.7730
H8	1.0940	2.1668	3.0903	3.0940	2.5298	1.7767	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	109.972	C1	C2	H4	113.408
C1	C2	H5	113.408	C2	C1	H6	109.594
C2	C1	H7	111.190	C2	C1	H8	111.190
Br3	C2	H4	104.412	Br3	C2	H5	104.412
H4	C2	H5	110.455	H6	C1	H7	108.255
H6	C1	H8	108.255	H7	C1	H8	108.260

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	-0.384
2	C	-0.455
3	Br	-0.039
4	H	0.200
5	H	0.200
6	H	0.150
7	H	0.164
8	H	0.164

	x	y	z	Total
	0.521	-2.364	0.000	2.421
CHELPG
AIM
ESP

	x	y	z
x	3.908	-0.534	0.000
y	-0.534	7.316	0.000
z	0.000	0.000	3.570

<r²>	108.528
(<r²>)^1/2	10.418

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)