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	hartrees
Energy at 0K	-494.805243
Energy at 298.15K
HF Energy	-494.187732
Nuclear repulsion energy	128.167887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	27.10
2	A'	3119	3119	2.32
3	A'	3056	3056	18.54
4	A'	1517	1517	1.71
5	A'	1505	1505	1.06
6	A'	1431	1431	3.74
7	A'	1303	1303	49.75
8	A'	1098	1098	0.01
9	A'	995	995	10.78
10	A'	597	597	12.32
11	A'	291	291	1.25
12	A"	3184	3184	9.48
13	A"	3145	3145	7.94
14	A"	1506	1506	8.12
15	A"	1284	1284	0.29
16	A"	1050	1050	0.21
17	A"	781	781	2.83
18	A"	264	264	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.019	0.000
C2	0.600	-1.063	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	-3.048	0.000
H7	-1.195	-1.874	0.883
H8	-1.195	-1.874	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5144	2.8667	2.1721	2.1721	1.0921	1.0889	1.0889
C2	1.5144		1.9473	1.0854	1.0854	2.1427	2.1587	2.1587
Br3	2.8667	1.9473		2.4727	2.4727	3.8428	3.0501	3.0501
H4	2.1721	1.0854	2.4727		1.7704	2.5177	2.5141	3.0736
H5	2.1721	1.0854	2.4727	1.7704		2.5177	3.0736	2.5141
H6	1.0921	2.1427	3.8428	2.5177	2.5177		1.7696	1.7696
H7	1.0889	2.1587	3.0501	2.5141	3.0736	1.7696		1.7658
H8	1.0889	2.1587	3.0501	3.0736	2.5141	1.7696	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.192	C1	C2	H4	112.276
C1	C2	H5	112.276	C2	C1	H6	109.519
C2	C1	H7	110.983	C2	C1	H8	110.983
Br3	C2	H4	105.701	Br3	C2	H5	105.701
H4	C2	H5	109.287	H6	C1	H7	108.462
H6	C1	H8	108.462	H7	C1	H8	108.357

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ-PP

States and conformations

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