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	hartrees
Energy at 0K	-494.804318
Energy at 298.15K
HF Energy	-494.187737
Nuclear repulsion energy	128.209337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2991	26.65
2	A'	3122	2978	2.24
3	A'	3059	2919	18.23
4	A'	1518	1448	1.74
5	A'	1506	1437	1.09
6	A'	1432	1366	3.78
7	A'	1305	1245	49.22
8	A'	1099	1049	0.02
9	A'	996	950	10.69
10	A'	600	572	11.96
11	A'	291	278	1.22
12	A"	3187	3041	9.19
13	A"	3148	3003	7.81
14	A"	1507	1437	8.18
15	A"	1285	1226	0.30
16	A"	1052	1003	0.21
17	A"	781	745	2.86
18	A"	264	252	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.019	0.000
C2	0.600	-1.062	0.000
Br3	0.000	0.789	0.000
H4	1.219	-1.171	0.885
H5	1.219	-1.171	-0.885
H6	-0.207	-3.047	0.000
H7	-1.194	-1.874	0.883
H8	-1.194	-1.874	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5143	2.8659	2.1715	2.1715	1.0919	1.0887	1.0887
C2	1.5143		1.9463	1.0852	1.0852	2.1425	2.1584	2.1584
Br3	2.8659	1.9463		2.4719	2.4719	3.8417	3.0494	3.0494
H4	2.1715	1.0852	2.4719		1.7699	2.5170	2.5135	3.0729
H5	2.1715	1.0852	2.4719	1.7699		2.5170	3.0729	2.5135
H6	1.0919	2.1425	3.8417	2.5170	2.5170		1.7693	1.7693
H7	1.0887	2.1584	3.0494	2.5135	3.0729	1.7693		1.7655
H8	1.0887	2.1584	3.0494	3.0729	2.5135	1.7693	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.206	C1	C2	H4	112.257
C1	C2	H5	112.257	C2	C1	H6	109.525
C2	C1	H7	110.979	C2	C1	H8	110.979
Br3	C2	H4	105.724	Br3	C2	H5	105.724
H4	C2	H5	109.270	H6	C1	H7	108.462
H6	C1	H8	108.462	H7	C1	H8	108.358

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

using model chemistry: CCSD/cc-pVTZ-PP

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

using model chemistry: CCSD/cc-pVTZ-PP

States and conformations

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