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	hartrees
Energy at 0K	-2652.966293
Energy at 298.15K
HF Energy	-2652.966293
Nuclear repulsion energy	163.950332

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'	3141	3020	17.07	74.19	0.65	0.79
2	A'	3117	2997	7.00	126.81	0.09	0.16
3	A'	3055	2938	16.92	210.10	0.05	0.09
4	A'	1467	1411	2.23	3.72	0.75	0.86
5	A'	1455	1399	1.35	4.14	0.72	0.84
6	A'	1385	1332	7.59	2.08	0.59	0.74
7	A'	1262	1213	47.41	5.53	0.33	0.50
8	A'	1093	1051	0.28	3.91	0.17	0.29
9	A'	979	941	16.86	3.35	0.56	0.72
10	A'	583	560	15.33	19.32	0.18	0.30
11	A'	290	279	2.07	2.50	0.29	0.45
12	A"	3192	3069	6.87	26.45	0.75	0.86
13	A"	3159	3037	5.86	74.75	0.75	0.86
14	A"	1452	1396	10.55	5.37	0.75	0.86
15	A"	1252	1204	0.35	0.80	0.75	0.86
16	A"	1027	988	0.02	1.20	0.75	0.86
17	A"	766	737	3.92	0.01	0.75	0.86
18	A"	260	250	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.027	0.000
C2	0.597	-1.071	0.000
Br3	0.000	0.794	0.000
H4	1.221	-1.175	0.893
H5	1.221	-1.175	-0.893
H6	-0.193	-3.060	0.000
H7	-1.198	-1.889	0.890
H8	-1.198	-1.889	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5097	2.8780	2.1769	2.1769	1.1006	1.0969	1.0969
C2	1.5097		1.9581	1.0947	1.0947	2.1398	2.1637	2.1637
Br3	2.8780	1.9581		2.4826	2.4826	3.8586	3.0700	3.0700
H4	2.1769	1.0947	2.4826		1.7867	2.5201	2.5220	3.0890
H5	2.1769	1.0947	2.4826	1.7867		2.5201	3.0890	2.5220
H6	1.1006	2.1398	3.8586	2.5201	2.5201		1.7815	1.7815
H7	1.0969	2.1637	3.0700	2.5220	3.0890	1.7815		1.7806
H8	1.0969	2.1637	3.0700	3.0890	2.5220	1.7815	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.528	C1	C2	H4	112.433
C1	C2	H5	112.433	C2	C1	H6	109.114
C2	C1	H7	111.235	C2	C1	H8	111.235
Br3	C2	H4	105.295	Br3	C2	H5	105.295
H4	C2	H5	109.384	H6	C1	H7	108.326
H6	C1	H8	108.326	H7	C1	H8	108.516

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.480
2	C	-0.145
3	Br	0.170
4	H	-0.102
5	H	-0.102
6	H	-0.105
7	H	-0.098
8	H	-0.098

	x	y	z	Total
	0.471	-2.178	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	6.547	-0.061	0.000
y	-0.061	9.032	0.000
z	0.000	0.000	6.142

<r²>	105.692
(<r²>)^1/2	10.281

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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