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	hartrees
Energy at 0K	-2652.849703
Energy at 298.15K
HF Energy	-2652.849703
Nuclear repulsion energy	162.301976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3035	14.90
2	A'	3023	3005	9.09
3	A'	2970	2952	17.02
4	A'	1422	1413	1.94
5	A'	1409	1401	0.88
6	A'	1336	1329	3.62
7	A'	1208	1201	54.28
8	A'	1056	1050	0.84
9	A'	946	941	18.12
10	A'	546	542	15.05
11	A'	276	274	2.60
12	A"	3096	3079	11.33
13	A"	3069	3052	2.61
14	A"	1401	1393	8.83
15	A"	1206	1199	0.64
16	A"	982	976	0.01
17	A"	745	741	5.22
18	A"	253	252	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.049	0.000
C2	0.598	-1.086	0.000
Br3	0.000	0.803	0.000
H4	1.232	-1.184	0.901
H5	1.232	-1.184	-0.901
H6	-0.190	-3.092	0.000
H7	-1.208	-1.914	0.898
H8	-1.208	-1.914	-0.898

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5166	2.9083	2.1953	2.1953	1.1115	1.1075	1.1075
C2	1.5166		1.9806	1.1059	1.1059	2.1554	2.1807	2.1807
Br3	2.9083	1.9806		2.5048	2.5048	3.8990	3.1063	3.1063
H4	2.1953	1.1059	2.5048		1.8017	2.5444	2.5471	3.1182
H5	2.1953	1.1059	2.5048	1.8017		2.5444	3.1182	2.5471
H6	1.1115	2.1554	3.8990	2.5444	2.5444		1.7969	1.7969
H7	1.1075	2.1807	3.1063	2.5471	3.1182	1.7969		1.7956
H8	1.1075	2.1807	3.1063	3.1182	2.5471	1.7969	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.848	C1	C2	H4	112.736
C1	C2	H5	112.736	C2	C1	H6	109.224
C2	C1	H7	111.454	C2	C1	H8	111.454
Br3	C2	H4	104.925	Br3	C2	H5	104.925
H4	C2	H5	109.100	H6	C1	H7	108.142
H6	C1	H8	108.142	H7	C1	H8	108.314

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

using model chemistry: PBEPBE/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	-0.047
2	C	-0.154
3	Br	-0.120
4	H	0.083
5	H	0.083
6	H	0.045
7	H	0.054
8	H	0.054

	x	y	z	Total
	0.421	-1.974	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	4.943	-0.202	0.000
y	-0.202	7.836	0.000
z	0.000	0.000	4.507

<r²>	107.249
(<r²>)^1/2	10.356

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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