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	hartrees
Energy at 0K	-27.676172
Energy at 298.15K
HF Energy	-27.676172
Nuclear repulsion energy	40.834041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3001	49.10
2	A'	3065	2987	3.48
3	A'	2987	2911	29.07
4	A'	1522	1483	5.51
5	A'	1494	1455	1.43
6	A'	1436	1399	7.95
7	A'	1283	1250	73.19
8	A'	1080	1052	0.19
9	A'	982	957	22.50
10	A'	523	509	23.98
11	A'	271	264	3.46
12	A"	3156	3075	28.31
13	A"	3104	3025	15.69
14	A"	1503	1464	10.86
15	A"	1262	1230	1.87
16	A"	1031	1004	0.83
17	A"	780	761	7.29
18	A"	246	240	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	-2.085	0.000
C2	0.614	-1.130	0.000
Br3	0.000	0.821	0.000
H4	1.231	-1.216	0.897
H5	1.231	-1.216	-0.897
H6	-0.219	-3.123	0.000
H7	-1.209	-1.941	0.889
H8	-1.209	-1.941	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5334	2.9639	2.2044	2.2044	1.1011	1.0954	1.0954
C2	1.5334		2.0448	1.0920	1.0920	2.1604	2.1847	2.1847
Br3	2.9639	2.0448		2.5430	2.5430	3.9499	3.1431	3.1431
H4	2.2044	1.0920	2.5430		1.7937	2.5582	2.5457	3.1096
H5	2.2044	1.0920	2.5430	1.7937		2.5582	3.1096	2.5457
H6	1.1011	2.1604	3.9499	2.5582	2.5582		1.7800	1.7800
H7	1.0954	2.1847	3.1431	2.5457	3.1096	1.7800		1.7777
H8	1.0954	2.1847	3.1431	3.1096	2.5457	1.7800	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.050	C1	C2	H4	113.134
C1	C2	H5	113.134	C2	C1	H6	109.079
C2	C1	H7	111.326	C2	C1	H8	111.326
Br3	C2	H4	104.172	Br3	C2	H5	104.172
H4	C2	H5	110.440	H6	C1	H7	108.268
H6	C1	H8	108.268	H7	C1	H8	108.477

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

using model chemistry: B3LYP/CEP-121G

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	-0.415
2	C	-0.488
3	Br	0.004
4	H	0.199
5	H	0.199
6	H	0.156
7	H	0.173
8	H	0.173

	x	y	z	Total
	0.562	-2.461	0.000	2.525
CHELPG
AIM
ESP

	x	y	z
x	4.373	-0.546	0.000
y	-0.546	8.326	0.000
z	0.000	0.000	3.849

<r²>	77.097
(<r²>)^1/2	8.780

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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