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	hartrees
Energy at 0K	-2653.394764
Energy at 298.15K
HF Energy	-2653.394764
Nuclear repulsion energy	162.330255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3017	25.79
2	A'	3097	3005	0.45
3	A'	3031	2941	19.21
4	A'	1469	1426	2.03
5	A'	1456	1413	0.94
6	A'	1387	1346	5.20
7	A'	1254	1217	54.08
8	A'	1074	1042	0.22
9	A'	967	938	17.74
10	A'	546	530	18.72
11	A'	284	275	2.43
12	A"	3170	3076	7.21
13	A"	3128	3035	8.56
14	A"	1453	1410	9.45
15	A"	1248	1211	0.28
16	A"	1020	989	0.06
17	A"	765	742	3.40
18	A"	250	243	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.049	0.000
C2	0.600	-1.091	0.000
Br3	0.000	0.804	0.000
H4	1.222	-1.189	0.895
H5	1.222	-1.189	-0.895
H6	-0.193	-3.082	0.000
H7	-1.201	-1.913	0.891
H8	-1.201	-1.913	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5165	2.9101	2.1843	2.1843	1.1016	1.0972	1.0972
C2	1.5165		1.9872	1.0940	1.0940	2.1436	2.1712	2.1712
Br3	2.9101	1.9872		2.5028	2.5028	3.8906	3.1011	3.1011
H4	2.1843	1.0940	2.5028		1.7891	2.5275	2.5291	3.0959
H5	2.1843	1.0940	2.5028	1.7891		2.5275	3.0959	2.5291
H6	1.1016	2.1436	3.8906	2.5275	2.5275		1.7822	1.7822
H7	1.0972	2.1712	3.1011	2.5291	3.0959	1.7822		1.7821
H8	1.0972	2.1712	3.1011	3.0959	2.5291	1.7822	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.610	C1	C2	H4	112.587
C1	C2	H5	112.587	C2	C1	H6	108.892
C2	C1	H7	111.328	C2	C1	H8	111.328
Br3	C2	H4	104.906	Br3	C2	H5	104.906
H4	C2	H5	109.704	H6	C1	H7	108.296
H6	C1	H8	108.296	H7	C1	H8	108.607

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

using model chemistry: B3LYP/aug-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	0.851
2	C	0.237
3	Br	0.123
4	H	-0.257
5	H	-0.257
6	H	-0.241
7	H	-0.229
8	H	-0.229

	x	y	z	Total
	0.475	-2.233	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	6.644	-0.077	0.000
y	-0.077	9.312	0.000
z	0.000	0.000	6.226

<r²>	107.668
(<r²>)^1/2	10.376

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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