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	hartrees
Energy at 0K	-2653.447641
Energy at 298.15K
HF Energy	-2653.447641
Nuclear repulsion energy	162.991386

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'	3103	2987	25.67	70.43	0.11	0.19
2	A'	3089	2973	0.55	125.49	0.34	0.51
3	A'	3028	2915	19.24	200.73	0.08	0.14
4	A'	1501	1445	2.41	4.91	0.75	0.85
5	A'	1490	1434	1.22	7.99	0.74	0.85
6	A'	1417	1364	4.45	2.01	0.70	0.82
7	A'	1277	1229	53.00	5.74	0.49	0.66
8	A'	1078	1037	0.10	3.95	0.23	0.37
9	A'	974	937	17.27	3.73	0.73	0.84
10	A'	554	533	16.89	19.63	0.25	0.40
11	A'	284	273	2.28	2.89	0.37	0.54
12	A"	3160	3041	8.31	32.35	0.75	0.86
13	A"	3115	2999	8.29	74.97	0.75	0.86
14	A"	1485	1430	9.58	8.11	0.75	0.86
15	A"	1267	1220	0.31	1.78	0.75	0.86
16	A"	1033	995	0.11	2.67	0.75	0.86
17	A"	776	747	3.76	0.05	0.75	0.86
18	A"	256	246	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.044	0.000
C2	0.597	-1.086	0.000
Br3	0.000	0.801	0.000
H4	1.216	-1.182	0.886
H5	1.216	-1.182	-0.886
H6	-0.194	-3.071	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		1.5117	2.9024	2.1741	2.1741	1.0935	1.0891	1.0891
C2	1.5117		1.9790	1.0853	1.0853	2.1370	2.1615	2.1615
Br3	2.9024	1.9790		2.4891	2.4891	3.8767	3.0928	3.0928
H4	2.1741	1.0853	2.4891		1.7722	2.5187	2.5190	3.0784
H5	2.1741	1.0853	2.4891	1.7722		2.5187	3.0784	2.5190
H6	1.0935	2.1370	3.8767	2.5187	2.5187		1.7678	1.7678
H7	1.0891	2.1615	3.0928	2.5190	3.0784	1.7678		1.7666
H8	1.0891	2.1615	3.0928	3.0784	2.5190	1.7678	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.810	C1	C2	H4	112.650
C1	C2	H5	112.650	C2	C1	H6	109.176
C2	C1	H7	111.393	C2	C1	H8	111.393
Br3	C2	H4	104.857	Br3	C2	H5	104.857
H4	C2	H5	109.459	H6	C1	H7	108.188
H6	C1	H8	108.188	H7	C1	H8	108.398

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.222
2	C	-0.146
3	Br	-0.160
4	H	0.129
5	H	0.129
6	H	0.083
7	H	0.093
8	H	0.093

	x	y	z	Total
	0.464	-2.164	0.000	2.213
CHELPG
AIM
ESP

	x	y	z
x	5.972	-0.148	0.000
y	-0.148	8.781	0.000
z	0.000	0.000	5.577

<r²>	106.965
(<r²>)^1/2	10.342

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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