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	hartrees
Energy at 0K	-2654.655940
Energy at 298.15K
HF Energy	-2654.655940
Nuclear repulsion energy	162.408000

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'	3048	3009	29.51	66.13	0.29	0.44
2	A'	3034	2995	0.23	128.44	0.22	0.37
3	A'	2972	2933	23.03	222.30	0.09	0.16
4	A'	1472	1453	2.32	3.58	0.74	0.85
5	A'	1458	1439	0.94	5.39	0.70	0.82
6	A'	1383	1365	4.17	2.00	0.54	0.70
7	A'	1242	1226	51.46	7.80	0.26	0.41
8	A'	1054	1040	0.15	3.45	0.13	0.23
9	A'	950	937	19.65	3.83	0.61	0.76
10	A'	529	522	17.86	20.81	0.18	0.30
11	A'	279	276	2.69	3.60	0.26	0.42
12	A"	3105	3065	11.01	29.08	0.75	0.86
13	A"	3065	3025	8.66	74.57	0.75	0.86
14	A"	1455	1436	9.59	5.59	0.75	0.86
15	A"	1237	1221	0.24	0.76	0.75	0.86
16	A"	1009	996	0.05	1.46	0.75	0.86
17	A"	761	751	3.42	0.01	0.75	0.86
18	A"	253	250	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	-2.048	0.000
C2	0.600	-1.093	0.000
Br3	0.000	0.804	0.000
H4	1.221	-1.185	0.891
H5	1.221	-1.185	-0.891
H6	-0.198	-3.079	0.000
H7	-1.199	-1.912	0.887
H8	-1.199	-1.912	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5143	2.9092	2.1827	2.1827	1.0978	1.0930	1.0930
C2	1.5143		1.9895	1.0898	1.0898	2.1408	2.1665	2.1665
Br3	2.9092	1.9895		2.4981	2.4981	3.8881	3.0978	3.0978
H4	2.1827	1.0898	2.4981		1.7822	2.5291	2.5265	3.0895
H5	2.1827	1.0898	2.4981	1.7822		2.5291	3.0895	2.5265
H6	1.0978	2.1408	3.8881	2.5291	2.5291		1.7752	1.7752
H7	1.0930	2.1665	3.0978	2.5265	3.0895	1.7752		1.7739
H8	1.0930	2.1665	3.0978	3.0895	2.5265	1.7752	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.534	C1	C2	H4	112.875
C1	C2	H5	112.875	C2	C1	H6	109.039
C2	C1	H7	111.361	C2	C1	H8	111.361
Br3	C2	H4	104.619	Br3	C2	H5	104.619
H4	C2	H5	109.697	H6	C1	H7	108.249
H6	C1	H8	108.249	H7	C1	H8	108.483

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

using model chemistry: B97D3/6-311+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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Number	Element	Mulliken
1	C	-0.272
2	C	-0.291
3	Br	-0.152
4	H	0.154
5	H	0.154
6	H	0.127
7	H	0.140
8	H	0.140

	x	y	z	Total
	0.451	-2.209	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	6.740	-0.026	0.000
y	-0.026	9.378	0.000
z	0.000	0.000	6.354

<r²>	107.392
(<r²>)^1/2	10.363

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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