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	hartrees
Energy at 0K	-2653.384710
Energy at 298.15K
HF Energy	-2653.384710
Nuclear repulsion energy	162.302882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3014	23.66
2	A'	3091	2999	4.21
3	A'	3029	2938	19.05
4	A'	1471	1427	1.70
5	A'	1461	1417	0.73
6	A'	1391	1349	2.40
7	A'	1256	1219	61.22
8	A'	1076	1044	0.24
9	A'	972	943	16.93
10	A'	550	533	18.05
11	A'	283	274	2.60
12	A"	3162	3067	11.29
13	A"	3126	3032	6.42
14	A"	1452	1409	8.01
15	A"	1248	1211	0.53
16	A"	1017	986	0.04
17	A"	769	746	4.43
18	A"	258	250	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.051	0.000
C2	0.598	-1.089	0.000
Br3	0.000	0.804	0.000
H4	1.226	-1.186	0.895
H5	1.226	-1.186	-0.895
H6	-0.191	-3.087	0.000
H7	-1.203	-1.917	0.892
H8	-1.203	-1.917	-0.892

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5163	2.9116	2.1880	2.1880	1.1045	1.1004	1.1004
C2	1.5163		1.9846	1.0976	1.0976	2.1489	2.1743	2.1743
Br3	2.9116	1.9846		2.5024	2.5024	3.8955	3.1055	3.1055
H4	2.1880	1.0976	2.5024		1.7904	2.5347	2.5366	3.1032
H5	2.1880	1.0976	2.5024	1.7904		2.5347	3.1032	2.5366
H6	1.1045	2.1489	3.8955	2.5347	2.5347		1.7863	1.7863
H7	1.1004	2.1743	3.1055	2.5366	3.1032	1.7863		1.7848
H8	1.1004	2.1743	3.1055	3.1032	2.5366	1.7863	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.846	C1	C2	H4	112.684
C1	C2	H5	112.684	C2	C1	H6	109.143
C2	C1	H7	111.395	C2	C1	H8	111.395
Br3	C2	H4	104.882	Br3	C2	H5	104.882
H4	C2	H5	109.300	H6	C1	H7	108.212
H6	C1	H8	108.212	H7	C1	H8	108.379

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.007
2	C	-0.110
3	Br	-0.135
4	H	0.070
5	H	0.070
6	H	0.030
7	H	0.041
8	H	0.041

	x	y	z	Total
	0.448	-2.039	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	4.825	-0.261	0.000
y	-0.261	7.705	0.000
z	0.000	0.000	4.419

<r²>	107.333
(<r²>)^1/2	10.360

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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