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	hartrees
Energy at 0K	-2650.580312
Energy at 298.15K
HF Energy	-2650.580312
Nuclear repulsion energy	164.158783

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'	3057	3026	15.94	72.80	0.69	0.82
2	A'	3024	2993	8.30	100.10	0.12	0.21
3	A'	2977	2946	16.99	151.43	0.07	0.13
4	A'	1449	1434	1.84	8.85	0.74	0.85
5	A'	1432	1417	0.67	11.65	0.74	0.85
6	A'	1356	1342	3.97	6.03	0.63	0.77
7	A'	1229	1216	43.65	3.09	0.46	0.63
8	A'	1054	1043	0.16	3.46	0.37	0.54
9	A'	952	943	14.99	2.76	0.64	0.78
10	A'	574	568	11.28	14.86	0.20	0.33
11	A'	280	277	1.89	2.05	0.33	0.50
12	A"	3094	3062	12.53	8.38	0.75	0.86
13	A"	3069	3037	1.51	95.94	0.75	0.86
14	A"	1433	1418	7.79	15.72	0.75	0.86
15	A"	1223	1210	0.42	3.59	0.75	0.86
16	A"	1001	990	0.02	4.05	0.75	0.86
17	A"	750	742	4.10	0.08	0.75	0.86
18	A"	256	253	0.02	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.023	0.000
C2	0.601	-1.062	0.000
Br3	0.000	0.791	0.000
H4	1.231	-1.175	0.893
H5	1.231	-1.175	-0.893
H6	-0.205	-3.063	0.000
H7	-1.205	-1.880	0.891
H8	-1.205	-1.880	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5192	2.8723	2.1860	2.1860	1.1041	1.1005	1.1005
C2	1.5192		1.9480	1.0987	1.0987	2.1570	2.1736	2.1736
Br3	2.8723	1.9480		2.4856	2.4856	3.8593	3.0628	3.0628
H4	2.1860	1.0987	2.4856		1.7865	2.5339	2.5352	3.1004
H5	2.1860	1.0987	2.4856	1.7865		2.5339	3.1004	2.5352
H6	1.1041	2.1570	3.8593	2.5339	2.5339		1.7873	1.7873
H7	1.1005	2.1736	3.0628	2.5352	3.1004	1.7873		1.7830
H8	1.1005	2.1736	3.0628	3.1004	2.5352	1.7873	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.276	C1	C2	H4	112.243
C1	C2	H5	112.243	C2	C1	H6	109.610
C2	C1	H7	111.134	C2	C1	H8	111.134
Br3	C2	H4	105.955	Br3	C2	H5	105.955
H4	C2	H5	108.783	H6	C1	H7	108.333
H6	C1	H8	108.333	H7	C1	H8	108.206

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.388
2	C	-0.319
3	Br	-0.048
4	H	0.161
5	H	0.161
6	H	0.133
7	H	0.150
8	H	0.150

	x	y	z	Total
	0.417	-1.972	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	5.716	-0.096	0.000
y	-0.096	8.098	0.000
z	0.000	0.000	5.401

<r²>	105.043
(<r²>)^1/2	10.249

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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