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	hartrees
Energy at 0K	-2653.493067
Energy at 298.15K
HF Energy	-2653.493067
Nuclear repulsion energy	162.905039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3001	23.49
2	A'	3086	2986	1.04
3	A'	3027	2928	18.98
4	A'	1499	1450	2.37
5	A'	1487	1438	1.22
6	A'	1413	1367	4.46
7	A'	1272	1231	52.93
8	A'	1075	1040	0.11
9	A'	971	939	17.59
10	A'	547	529	17.55
11	A'	282	273	2.29
12	A"	3157	3055	6.50
13	A"	3112	3011	8.34
14	A"	1483	1435	9.75
15	A"	1265	1223	0.20
16	A"	1030	997	0.04
17	A"	773	748	3.49
18	A"	248	240	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.045	0.000
C2	0.598	-1.087	0.000
Br3	0.000	0.802	0.000
H4	1.216	-1.182	0.886
H5	1.216	-1.182	-0.886
H6	-0.196	-3.072	0.000
H7	-1.195	-1.911	0.883
H8	-1.195	-1.911	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5119	2.9038	2.1744	2.1744	1.0932	1.0888	1.0888
C2	1.5119		1.9812	1.0849	1.0849	2.1369	2.1611	2.1611
Br3	2.9038	1.9812		2.4901	2.4901	3.8781	3.0930	3.0930
H4	2.1744	1.0849	2.4901		1.7722	2.5193	2.5185	3.0779
H5	2.1744	1.0849	2.4901	1.7722		2.5193	3.0779	2.5185
H6	1.0932	2.1369	3.8781	2.5193	2.5193		1.7676	1.7676
H7	1.0888	2.1611	3.0930	2.5185	3.0779	1.7676		1.7664
H8	1.0888	2.1611	3.0930	3.0779	2.5185	1.7676	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.766	C1	C2	H4	112.681
C1	C2	H5	112.681	C2	C1	H6	109.168
C2	C1	H7	111.360	C2	C1	H8	111.360
Br3	C2	H4	104.809	Br3	C2	H5	104.809
H4	C2	H5	109.525	H6	C1	H7	108.215
H6	C1	H8	108.215	H7	C1	H8	108.422

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.615
2	C	-0.329
3	Br	-0.111
4	H	0.195
5	H	0.195
6	H	0.193
7	H	0.237
8	H	0.237

	x	y	z	Total
	0.464	-2.192	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	6.796	-0.042	0.000
y	-0.042	9.324	0.000
z	0.000	0.000	6.391

<r²>	107.110
(<r²>)^1/2	10.349

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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