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	hartrees
Energy at 0K	-2650.959859
Energy at 298.15K
HF Energy	-2650.959859
Nuclear repulsion energy	162.509664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3003	27.81
2	A'	3102	2991	0.38
3	A'	3038	2929	21.32
4	A'	1504	1450	3.23
5	A'	1493	1440	1.13
6	A'	1420	1369	5.87
7	A'	1289	1243	68.58
8	A'	1080	1042	0.12
9	A'	976	941	17.89
10	A'	549	530	19.25
11	A'	287	277	2.42
12	A"	3174	3060	7.97
13	A"	3133	3020	8.85
14	A"	1490	1437	10.93
15	A"	1270	1225	0.49
16	A"	1045	1007	0.21
17	A"	780	752	4.09
18	A"	259	250	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.052	0.000
C2	0.598	-1.087	0.000
Br3	0.000	0.803	0.000
H4	1.219	-1.186	0.890
H5	1.219	-1.186	-0.890
H6	-0.190	-3.080	0.000
H7	-1.199	-1.920	0.887
H8	-1.199	-1.920	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5172	2.9120	2.1806	2.1806	1.0975	1.0934	1.0934
C2	1.5172		1.9829	1.0900	1.0900	2.1427	2.1698	2.1698
Br3	2.9120	1.9829		2.4972	2.4972	3.8880	3.1046	3.1046
H4	2.1806	1.0900	2.4972		1.7803	2.5228	2.5270	3.0893
H5	2.1806	1.0900	2.4972	1.7803		2.5228	3.0893	2.5270
H6	1.0975	2.1427	3.8880	2.5228	2.5228		1.7753	1.7753
H7	1.0934	2.1698	3.1046	2.5270	3.0893	1.7753		1.7738
H8	1.0934	2.1698	3.1046	3.0893	2.5270	1.7753	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.921	C1	C2	H4	112.484
C1	C2	H5	112.484	C2	C1	H6	109.014
C2	C1	H7	111.406	C2	C1	H8	111.406
Br3	C2	H4	104.965	Br3	C2	H5	104.965
H4	C2	H5	109.502	H6	C1	H7	108.247
H6	C1	H8	108.247	H7	C1	H8	108.420

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

using model chemistry: B3LYP/6-31+G**

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	-0.423
2	C	-0.244
3	Br	-0.178
4	H	0.178
5	H	0.178
6	H	0.153
7	H	0.168
8	H	0.168

	x	y	z	Total
	0.498	-2.280	0.000	2.333
CHELPG
AIM
ESP

	x	y	z
x	5.833	-0.184	0.000
y	-0.184	8.426	0.000
z	0.000	0.000	5.535

<r²>	107.598
(<r²>)^1/2	10.373

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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