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	hartrees
Energy at 0K	-496.182725
Energy at 298.15K
HF Energy	-496.182725
Nuclear repulsion energy	126.892510

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'	3101	3101	25.75	70.75	0.08	0.15
2	A'	3085	3085	1.15	124.78	0.38	0.55
3	A'	3025	3025	19.70	198.70	0.08	0.15
4	A'	1501	1501	2.30	5.46	0.75	0.86
5	A'	1490	1490	1.14	7.81	0.74	0.85
6	A'	1416	1416	4.47	2.44	0.65	0.79
7	A'	1274	1274	55.04	5.29	0.52	0.69
8	A'	1076	1076	0.05	3.42	0.28	0.44
9	A'	972	972	17.59	3.92	0.73	0.85
10	A'	552	552	16.69	19.49	0.23	0.37
11	A'	282	282	2.17	3.05	0.37	0.54
12	A"	3156	3156	8.88	32.63	0.75	0.86
13	A"	3112	3112	8.75	76.58	0.75	0.86
14	A"	1485	1485	9.33	8.27	0.75	0.86
15	A"	1266	1266	0.32	1.52	0.75	0.86
16	A"	1029	1029	0.11	3.35	0.75	0.86
17	A"	776	776	3.90	0.11	0.75	0.86
18	A"	254	254	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.045	0.000
C2	0.598	-1.088	0.000
Br3	0.000	0.802	0.000
H4	1.216	-1.182	0.886
H5	1.216	-1.182	-0.886
H6	-0.196	-3.072	0.000
H7	-1.195	-1.911	0.883
H8	-1.195	-1.911	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5115	2.9038	2.1746	2.1746	1.0935	1.0890	1.0890
C2	1.5115		1.9817	1.0851	1.0851	2.1373	2.1613	2.1613
Br3	2.9038	1.9817		2.4903	2.4903	3.8788	3.0933	3.0933
H4	2.1746	1.0851	2.4903		1.7728	2.5204	2.5190	3.0785
H5	2.1746	1.0851	2.4903	1.7728		2.5204	3.0785	2.5190
H6	1.0935	2.1373	3.8788	2.5204	2.5204		1.7677	1.7677
H7	1.0890	2.1613	3.0933	2.5190	3.0785	1.7677		1.7665
H8	1.0890	2.1613	3.0933	3.0785	2.5190	1.7677	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.754	C1	C2	H4	112.709
C1	C2	H5	112.709	C2	C1	H6	109.204
C2	C1	H7	111.388	C2	C1	H8	111.388
Br3	C2	H4	104.774	Br3	C2	H5	104.774
H4	C2	H5	109.542	H6	C1	H7	108.178
H6	C1	H8	108.178	H7	C1	H8	108.398

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

using model chemistry: B3LYP/cc-pVTZ-PP

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	-0.276
2	C	-0.179
3	Br	-0.127
4	H	0.129
5	H	0.129
6	H	0.101
7	H	0.111
8	H	0.111

	x	y	z	Total
	0.449	-2.075	0.000	2.123
CHELPG
AIM
ESP

	x	y	z
x	5.794	-0.139	0.000
y	-0.139	8.616	0.000
z	0.000	0.000	5.374

<r²>	100.407
(<r²>)^1/2	10.020

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

using model chemistry: B3LYP/cc-pVTZ-PP

States and conformations

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