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	hartrees
Energy at 0K	-2651.569142
Energy at 298.15K
HF Energy	-2651.052998
Nuclear repulsion energy	164.926187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3163	2984	12.59	68.96	0.69	0.82
2	A'	3125	2948	8.32	107.26	0.08	0.15
3	A'	3075	2901	14.45	170.81	0.04	0.07
4	A'	1519	1433	2.38	3.11	0.75	0.86
5	A'	1505	1420	1.70	5.82	0.65	0.79
6	A'	1422	1341	4.97	0.54	0.74	0.85
7	A'	1298	1224	42.87	5.36	0.29	0.45
8	A'	1097	1035	0.06	4.65	0.12	0.22
9	A'	995	938	12.74	3.22	0.68	0.81
10	A'	611	576	10.28	18.73	0.18	0.30
11	A'	295	278	1.25	2.22	0.28	0.44
12	A"	3200	3019	6.62	13.19	0.75	0.86
13	A"	3175	2996	3.01	77.24	0.75	0.86
14	A"	1507	1422	10.04	5.16	0.75	0.86
15	A"	1279	1207	0.25	0.99	0.75	0.86
16	A"	1055	995	0.14	1.18	0.75	0.86
17	A"	780	736	3.25	0.01	0.75	0.86
18	A"	272	256	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.015	0.000
C2	0.599	-1.061	0.000
Br3	0.000	0.788	0.000
H4	1.219	-1.171	0.885
H5	1.219	-1.171	-0.885
H6	-0.205	-3.042	0.000
H7	-1.193	-1.871	0.882
H8	-1.193	-1.871	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5121	2.8615	2.1700	2.1700	1.0909	1.0877	1.0877
C2	1.5121		1.9437	1.0862	1.0862	2.1384	2.1554	2.1554
Br3	2.8615	1.9437		2.4713	2.4713	3.8358	3.0447	3.0447
H4	2.1700	1.0862	2.4713		1.7708	2.5125	2.5109	3.0708
H5	2.1700	1.0862	2.4713	1.7708		2.5125	3.0708	2.5109
H6	1.0909	2.1384	3.8358	2.5125	2.5125		1.7683	1.7683
H7	1.0877	2.1554	3.0447	2.5109	3.0708	1.7683		1.7649
H8	1.0877	2.1554	3.0447	3.0708	2.5109	1.7683	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.179	C1	C2	H4	112.230
C1	C2	H5	112.230	C2	C1	H6	109.407
C2	C1	H7	110.952	C2	C1	H8	110.952
Br3	C2	H4	105.800	Br3	C2	H5	105.800
H4	C2	H5	109.208	H6	C1	H7	108.511
H6	C1	H8	108.511	H7	C1	H8	108.439

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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