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	hartrees
Energy at 0K	-2653.410003
Energy at 298.15K
HF Energy	-2653.410003
Nuclear repulsion energy	162.914337

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'	3097	2995	23.10	73.02	0.11	0.20
2	A'	3082	2981	0.86	112.52	0.34	0.51
3	A'	3022	2922	18.65	202.69	0.08	0.15
4	A'	1502	1452	2.64	3.26	0.75	0.86
5	A'	1490	1441	1.47	5.77	0.69	0.81
6	A'	1416	1369	4.68	1.44	0.56	0.72
7	A'	1275	1233	51.84	7.83	0.27	0.42
8	A'	1075	1040	0.14	3.63	0.13	0.22
9	A'	971	939	18.18	3.60	0.66	0.79
10	A'	553	535	17.40	21.64	0.19	0.32
11	A'	283	274	2.28	3.27	0.27	0.42
12	A"	3153	3049	6.46	32.07	0.75	0.86
13	A"	3108	3006	8.22	67.74	0.75	0.86
14	A"	1486	1437	10.18	5.60	0.75	0.86
15	A"	1265	1223	0.20	0.86	0.75	0.86
16	A"	1032	998	0.04	1.33	0.75	0.86
17	A"	775	749	3.56	0.00	0.75	0.86
18	A"	254	246	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.045	0.000
C2	0.597	-1.087	0.000
Br3	0.000	0.802	0.000
H4	1.216	-1.181	0.886
H5	1.216	-1.181	-0.886
H6	-0.194	-3.072	0.000
H7	-1.195	-1.913	0.883
H8	-1.195	-1.913	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5123	2.9039	2.1752	2.1752	1.0933	1.0889	1.0889
C2	1.5123		1.9805	1.0851	1.0851	2.1370	2.1623	2.1623
Br3	2.9039	1.9805		2.4891	2.4891	3.8779	3.0946	3.0946
H4	2.1752	1.0851	2.4891		1.7725	2.5199	2.5201	3.0793
H5	2.1752	1.0851	2.4891	1.7725		2.5199	3.0793	2.5201
H6	1.0933	2.1370	3.8779	2.5199	2.5199		1.7674	1.7674
H7	1.0889	2.1623	3.0946	2.5201	3.0793	1.7674		1.7664
H8	1.0889	2.1623	3.0946	3.0793	2.5201	1.7674	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.789	C1	C2	H4	112.707
C1	C2	H5	112.707	C2	C1	H6	109.141
C2	C1	H7	111.425	C2	C1	H8	111.425
Br3	C2	H4	104.771	Br3	C2	H5	104.771
H4	C2	H5	109.517	H6	C1	H7	108.170
H6	C1	H8	108.170	H7	C1	H8	108.401

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

using model chemistry: B3LYP/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	-0.337
2	C	-0.371
3	Br	-0.130
4	H	0.180
5	H	0.180
6	H	0.152
7	H	0.163
8	H	0.163

	x	y	z	Total
	0.464	-2.201	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	6.562	-0.066	0.000
y	-0.066	9.141	0.000
z	0.000	0.000	6.198

<r²>	107.101
(<r²>)^1/2	10.349

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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