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	hartrees
Energy at 0K	-2652.945187
Energy at 298.15K
HF Energy	-2652.945187
Nuclear repulsion energy	163.955362

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'	3131	3004	30.82	68.89	0.48	0.65
2	A'	3115	2989	3.82	130.42	0.23	0.37
3	A'	3053	2930	21.52	166.18	0.07	0.13
4	A'	1514	1453	3.82	8.75	0.75	0.86
5	A'	1499	1439	1.90	10.67	0.73	0.84
6	A'	1424	1366	8.85	4.21	0.75	0.86
7	A'	1298	1245	58.38	4.24	0.67	0.80
8	A'	1099	1054	0.16	3.70	0.45	0.62
9	A'	989	949	18.05	4.85	0.70	0.82
10	A'	579	556	16.07	18.22	0.26	0.42
11	A'	289	277	2.18	2.23	0.51	0.67
12	A"	3184	3056	14.61	27.90	0.75	0.86
13	A"	3147	3020	8.11	93.45	0.75	0.86
14	A"	1499	1439	12.12	11.56	0.75	0.86
15	A"	1279	1228	1.10	3.42	0.75	0.86
16	A"	1050	1008	0.38	5.45	0.75	0.86
17	A"	780	748	6.10	0.24	0.75	0.86
18	A"	269	259	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.029	0.000
C2	0.596	-1.073	0.000
Br3	0.000	0.795	0.000
H4	1.219	-1.178	0.886
H5	1.219	-1.178	-0.886
H6	-0.197	-3.059	0.000
H7	-1.196	-1.895	0.884
H8	-1.196	-1.895	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5080	2.8804	2.1709	2.1709	1.0956	1.0916	1.0916
C2	1.5080		1.9602	1.0888	1.0888	2.1385	2.1607	2.1607
Br3	2.8804	1.9602		2.4826	2.4826	3.8585	3.0733	3.0733
H4	2.1709	1.0888	2.4826		1.7728	2.5160	2.5195	3.0795
H5	2.1709	1.0888	2.4826	1.7728		2.5160	3.0795	2.5195
H6	1.0956	2.1385	3.8585	2.5160	2.5160		1.7705	1.7705
H7	1.0916	2.1607	3.0733	2.5195	3.0795	1.7705		1.7688
H8	1.0916	2.1607	3.0733	3.0795	2.5195	1.7705	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.641	C1	C2	H4	112.437
C1	C2	H5	112.437	C2	C1	H6	109.425
C2	C1	H7	111.433	C2	C1	H8	111.433
Br3	C2	H4	105.426	Br3	C2	H5	105.426
H4	C2	H5	109.006	H6	C1	H7	108.100
H6	C1	H8	108.100	H7	C1	H8	108.234

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.654
2	C	-0.541
3	Br	-0.067
4	H	0.270
5	H	0.270
6	H	0.232
7	H	0.245
8	H	0.245

	x	y	z	Total
	0.489	-2.141	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	4.885	-0.251	0.000
y	-0.251	7.807	0.000
z	0.000	0.000	4.463

<r²>	105.727
(<r²>)^1/2	10.282

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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