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	hartrees
Energy at 0K	-2653.432585
Energy at 298.15K
HF Energy	-2653.432585
Nuclear repulsion energy	161.107921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3017	26.23
2	A'	3009	3000	1.82
3	A'	2951	2942	20.70
4	A'	1466	1462	2.11
5	A'	1451	1446	0.84
6	A'	1377	1373	3.50
7	A'	1232	1228	54.62
8	A'	1040	1037	0.09
9	A'	938	935	19.72
10	A'	514	512	17.26
11	A'	270	270	2.67
12	A"	3079	3070	10.91
13	A"	3036	3027	9.01
14	A"	1448	1443	8.50
15	A"	1230	1227	0.33
16	A"	996	994	0.10
17	A"	756	754	3.84
18	A"	245	245	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.069	0.000
C2	0.601	-1.106	0.000
Br3	0.000	0.812	0.000
H4	1.223	-1.195	0.893
H5	1.223	-1.195	-0.893
H6	-0.194	-3.101	0.000
H7	-1.202	-1.936	0.889
H8	-1.202	-1.936	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5210	2.9376	2.1900	2.1900	1.1004	1.0953	1.0953
C2	1.5210		2.0099	1.0915	1.0915	2.1476	2.1755	2.1755
Br3	2.9376	2.0099		2.5143	2.5143	3.9174	3.1286	3.1286
H4	2.1900	1.0915	2.5143		1.7855	2.5368	2.5359	3.0991
H5	2.1900	1.0915	2.5143	1.7855		2.5368	3.0991	2.5359
H6	1.1004	2.1476	3.9174	2.5368	2.5368		1.7782	1.7782
H7	1.0953	2.1755	3.1286	2.5359	3.0991	1.7782		1.7776
H8	1.0953	2.1755	3.1286	3.0991	2.5359	1.7782	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.859	C1	C2	H4	112.887
C1	C2	H5	112.887	C2	C1	H6	108.968
C2	C1	H7	111.478	C2	C1	H8	111.478
Br3	C2	H4	104.396	Br3	C2	H5	104.396
H4	C2	H5	109.761	H6	C1	H7	108.164
H6	C1	H8	108.164	H7	C1	H8	108.480

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

using model chemistry: BLYP/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	-0.256
2	C	-0.145
3	Br	-0.145
4	H	0.119
5	H	0.119
6	H	0.095
7	H	0.106
8	H	0.106

	x	y	z	Total
	0.448	-2.159	0.000	2.205
CHELPG
AIM
ESP

	x	y	z
x	5.861	-0.138	0.000
y	-0.138	9.008	0.000
z	0.000	0.000	5.387

<r²>	109.161
(<r²>)^1/2	10.448

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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