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	hartrees
Energy at 0K	-2652.953134
Energy at 298.15K
HF Energy	-2652.953134
Nuclear repulsion energy	162.884747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3017	21.66
2	A'	3021	3001	2.87
3	A'	2965	2944	17.49
4	A'	1447	1437	2.64
5	A'	1432	1422	1.29
6	A'	1356	1347	5.78
7	A'	1223	1214	47.01
8	A'	1052	1044	0.33
9	A'	947	940	18.88
10	A'	545	541	13.94
11	A'	274	272	2.23
12	A"	3087	3066	9.82
13	A"	3053	3032	5.25
14	A"	1429	1419	9.95
15	A"	1220	1212	0.44
16	A"	994	987	0.06
17	A"	748	743	4.60
18	A"	246	245	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.042	0.000
C2	0.598	-1.084	0.000
Br3	0.000	0.800	0.000
H4	1.223	-1.180	0.893
H5	1.223	-1.180	-0.893
H6	-0.195	-3.077	0.000
H7	-1.201	-1.907	0.890
H8	-1.201	-1.907	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5131	2.8999	2.1834	2.1834	1.1018	1.0973	1.0973
C2	1.5131		1.9767	1.0947	1.0947	2.1453	2.1690	2.1690
Br3	2.8999	1.9767		2.4934	2.4934	3.8825	3.0928	3.0928
H4	2.1834	1.0947	2.4934		1.7863	2.5313	2.5307	3.0957
H5	2.1834	1.0947	2.4934	1.7863		2.5313	3.0957	2.5307
H6	1.1018	2.1453	3.8825	2.5313	2.5313		1.7811	1.7811
H7	1.0973	2.1690	3.0928	2.5307	3.0957	1.7811		1.7797
H8	1.0973	2.1690	3.0928	3.0957	2.5307	1.7811	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.710	C1	C2	H4	112.720
C1	C2	H5	112.720	C2	C1	H6	109.245
C2	C1	H7	111.386	C2	C1	H8	111.386
Br3	C2	H4	104.882	Br3	C2	H5	104.882
H4	C2	H5	109.358	H6	C1	H7	108.176
H6	C1	H8	108.176	H7	C1	H8	108.366

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

using model chemistry: PBEPBE/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	-0.279
2	C	-0.157
3	Br	-0.135
4	H	0.121
5	H	0.121
6	H	0.101
7	H	0.114
8	H	0.114

	x	y	z	Total
	0.440	-2.086	0.000	2.132
CHELPG
AIM
ESP

	x	y	z
x	5.861	-0.110	0.000
y	-0.110	8.815	0.000
z	0.000	0.000	5.385

<r²>	106.936
(<r²>)^1/2	10.341

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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