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	hartrees
Energy at 0K	-2622.512511
Energy at 298.15K
HF Energy	-2622.392931
Nuclear repulsion energy	162.844749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3161	0.91
2	A'	3397	3019	3.07
3	A'	3378	3003	1.62
4	A'	1730	1538	0.43
5	A'	1699	1510	1.58
6	A'	1612	1433	0.30
7	A'	1472	1308	41.63
8	A'	1187	1055	2.19
9	A'	1104	981	4.56
10	A'	722	642	3.98
11	A'	308	274	0.90
12	A"	3564	3168	1.69
13	A"	3512	3122	2.04
14	A"	1722	1531	1.55
15	A"	1420	1262	0.00
16	A"	1170	1040	1.40
17	A"	843	749	1.53
18	A"	238	212	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	-2.063	0.000
C2	0.602	-1.043	0.000
Br3	0.000	0.800	0.000
H4	1.236	-1.202	0.894
H5	1.236	-1.202	-0.894
H6	-0.181	-3.092	0.000
H7	-1.211	-1.932	0.895
H8	-1.211	-1.932	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5604	2.9208	2.1997	2.1997	1.1039	1.1030	1.1030
C2	1.5604		1.9390	1.1078	1.1078	2.1933	2.2082	2.2082
Br3	2.9208	1.9390		2.5168	2.5168	3.8964	3.1192	3.1192
H4	2.1997	1.1078	2.5168		1.7885	2.5264	2.5538	3.1182
H5	2.1997	1.1078	2.5168	1.7885		2.5264	3.1182	2.5538
H6	1.1039	2.1933	3.8964	2.5264	2.5264		1.7912	1.7912
H7	1.1030	2.2082	3.1192	2.5538	3.1182	1.7912		1.7899
H8	1.1030	2.2082	3.1192	3.1182	2.5538	1.7912	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	112.713	C1	C2	H4	109.892
C1	C2	H5	109.892	C2	C1	H6	109.622
C2	C1	H7	110.837	C2	C1	H8	110.837
Br3	C2	H4	108.274	Br3	C2	H5	108.274
H4	C2	H5	107.648	H6	C1	H7	108.509
H6	C1	H8	108.509	H7	C1	H8	108.460

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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